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>> (6R,7S)-7-[[(2R)-2-氨基-2-苯基乙酰基]氨基]-3-氯-8-氧代-1-氮杂双环[4.2.0]辛-2-烯-2-羧酸水合物(1:1)
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(6R,7S)-7-[[(2R)-2-氨基-2-苯基乙酰基]氨基]-3-氯-8-氧代-1-氮杂双环[4.2.0]辛-2-烯-2-羧酸水合物(1:1) [121961-22-6]
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![CAS 登录号：121961-22-6， (6R,7S)-7-[[(2R)-2-氨基-2-苯基乙酰基]氨基]-3-氯-8-氧代-1-氮杂双环[4.2.0]辛-2-烯-2-羧酸水合物(1:1)](/moreStructures/121961-22-6.gif)
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| 英文名 |
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(6R,7S)-7-[[(2R)-2-Amino-2-Phenylacetyl]Amino]-3-Chloro-8-Oxo-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylicacid Hydrate (1:1) |
| 别名 |
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7-[[(2R)-2-Amino-2-Phenyl-Acetyl]Amino]-3-Chloro-8-Oxo-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid Hydrate; 7-[[(2R)-2-Amino-1-Oxo-2-Phenylethyl]Amino]-3-Chloro-8-Oxo-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid Hydrate; 7-[[(2R)-2-Amino-2-Phenyl-Acetyl]Amino]-3-Chloro-8-Keto-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid Hydrate |
| 产品名称 |
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(6R,7S)-7-[[(2R)-2-氨基-2-苯基乙酰基]氨基]-3-氯-8-氧代-1-氮杂双环[4.2.0]辛-2-烯-2-羧酸水合物(1:1) |
| 分子式 |
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C16H18ClN3O5 |
| 分子量 |
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367.79 |
| CAS 登录号 |
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121961-22-6 |
| 分子行输入简码 SMILES |
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[C@H](N)(C(=O)NC1C2N(C1=O)C(=C(Cl)CC2)C(O)=O)C3=CC=CC=C3.O |
| 国际化学标识码 InChI |
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1S/C16H16ClN3O4.H2O/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8;/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24);1H2/t10?,11-,12?;/m1./s1 |
| 国际化学标识检索码 InChIKey |
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GPYKKBAAPVOCIW-HZKXUOCSSA-N |
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物理化学性质
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沸点 |
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662.2°C at 760 mmHg （计算值） |
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闪点 |
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354.3°C （计算值） |
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参考文献
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| (1)
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Jennifer D. Irvine, Lori Takahashi, Karen Lockhart, Jonathan Cheong, John W. Tolan, H. E. Selick, and J. Russell Grove. MDCK (Madin-Darby Canine Kidney) Cells: a Tool for Membrane Permeability Screening, J. Pharm. Sci. 2000, 88(1), 28-33A total of 55 drugs and their human % absorption values have been made available by the authors. One compound, "0311C90", was obtained by authors from Glaxo-Wellcome and we have not provided its structure or values here in our files. Compounds "acebutolol HCl", "alprenolol HCl", "bupropion HCl", "labetatol HCl", "oxyprenolol HCl", "propranolol HCl", "ranitidine HCl", and "sotalol HCl" were retrieved as "acebutolol", "alprenolol", "bupropion", "labetatol", "oxyprenolol", "propranolol", "ranitidine" and "sotalol". To the best of our understanding, this should not matter for QSAR modeling purposes. Further, "terbutaline hemisulfate" was retrieved as "terbutaline".
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