4-[(1R)-1-aminoethyl]-N-[(2H4)pyridin-4-yl]cyclohexane-1-carboxamide hydrate

• ChemBase编号: 179610
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: n1ccc(cc1)NC(=O)C1CC[C@@H](CC1)[C@H](N)C.O
• Canonical SMILES: C[C@H]([C@@H]1CCC(CC1)C(=O)Nc1ccncc1)N.O
• InChI: InChI=1S/C14H21N3O.H2O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13;/h6-12H,2-5,15H2,1H3,(H,16,17,18);1H2/t10-,11-,12?;/m1./s1
• InChIKey: UQNFGMWAFMCGCM-XNXIJHLMSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R)-1-aminoethyl]-N-[(^2H₄)pyridin-4-yl]cyclohexane-1-carboxamide hydrate
• IUPAC传统名: 4-[(1R)-1-aminoethyl]-N-[(^2H₄)pyridin-4-yl]cyclohexane-1-carboxamide hydrate
• 别名: trans-4-[(1R)-1-Aminoethyl]-N-4-pyridinyl-cyclohexanecarboxamide-d4 Dihydrochloride Monohydrate; (R)-(+)-trans-4-(1-Aminoethyl)-N-(4-pyridyl)cyclohexanecarboxamide-d4 Dihydrochloride Monohydrate; Y-27632-d4 Dihydrochloride Hydrate

登记号

• PubChem SID: 164235520
• PubChem CID: 57369438

理论计算性质

• Acid pKa: 13.44126
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.010109
• LogD (pH = 7.4): -1.4054664
• Log P: 1.3447734
• 摩尔折射率: 72.4429 cm^3
• 极化性: 28.02239 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Light Grey Solid
• 熔点: 84-88°C

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - 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 (1998)