tert-butyl N-[(1R)-1-(4-{[(2H4)pyridin-4-yl]carbamoyl}cyclohexyl)ethyl]carbamate

• ChemBase编号: 163480
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: n1ccc(cc1)NC(=O)C1CC[C@@H](CC1)[C@H](NC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]([C@@H]1CCC(CC1)C(=O)Nc1ccncc1)C
• InChI: InChI=1S/C19H29N3O3/c1-13(21-18(24)25-19(2,3)4)14-5-7-15(8-6-14)17(23)22-16-9-11-20-12-10-16/h9-15H,5-8H2,1-4H3,(H,21,24)(H,20,22,23)/t13-,14-,15?/m1/s1
• InChIKey: YHCODQSFLBHLDV-GRKKQISMSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(1R)-1-(4-{[(^2H₄)pyridin-4-yl]carbamoyl}cyclohexyl)ethyl]carbamate
• IUPAC传统名: tert-butyl N-[(1R)-1-(4-{[(^2H₄)pyridin-4-yl]carbamoyl}cyclohexyl)ethyl]carbamate
• 别名: trans-4-[(R)-1-[(tert-Butyloxycarbonyl)amino]ethyl]-N-(4-pyridyl)cyclohexanecarboxamide-d4; [(1R)-1-[trans-4-[(4-Pyridinyl-d4-amino)carbonyl]cyclohexyl]ethyl]-carbamic Acid 1,1-Dimethyethyl Ester; N-tert-Butyloxycarbonyl Y-27632-d4

登记号

• PubChem SID: 162257615
• PubChem CID: 71314453

理论计算性质

• Acid pKa: 13.424039
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5099418
• LogD (pH = 7.4): 2.829887
• Log P: 2.836871
• 摩尔折射率: 97.3159 cm^3
• 极化性: 37.614223 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DIchloromethane; Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - B693597

Protected Y-27632-d4 (Y100502). A labelled Rho kinase inhibitor (ROCK) for the treatment of ischemia-reperfusion disorders.

参考文献

• Hirose, M., et al.: J. Cell. Biol., 141, 1625 (1998)
• Maekawa, M., et al.: Science, 285, 895 (1998)
• Ye, X., et al.: Jpn. J. Pharmacol., 83, 161 (1998)
• Chitaley, et al.: Nat. Med., 7, 119 (1998)
• Watanabe, K., et al.: Nature Biotech., 25, 681 (2007)