(4S,4aS,8aR)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 541546
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1[C@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1CC[C@@]([C@@H]2[C@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C20H26ClN3O/c1-14-19(21)17(23-22-14)13-24-12-11-20(25,15-7-3-2-4-8-15)16-9-5-6-10-18(16)24/h2-4,7-8,16,18,25H,5-6,9-13H2,1H3,(H,22,23)/t16-,18+,20+/m0/s1
• InChIKey: LIWQVKTUOQDQHW-ILZDJORESA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aR)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aR)-1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aR*)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-phenyldecahydroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 13.465312
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0258199
• LogD (pH = 7.4): 2.7405317
• Log P: 3.2398076
• 摩尔折射率: 101.9464 cm^3
• 极化性: 39.488102 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.29
• LOG S: -3.63
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3