(4S,4aS,8aS)-4-phenyl-1-(thiophen-2-ylmethyl)-decahydroquinolin-4-ol

• ChemBase编号: 739331
• 分子式: C20H25NOS
• 平均质量: 327.4836
• 单一同位素质量: 327.16568543
• SMILES: [C@]1([C@@H]2[C@@H](N(Cc3sccc3)CC1)CCCC2)(c1ccccc1)O
• Canonical SMILES: O[C@]1(CCN([C@@H]2[C@@H]1CCCC2)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C20H25NOS/c22-20(16-7-2-1-3-8-16)12-13-21(15-17-9-6-14-23-17)19-11-5-4-10-18(19)20/h1-3,6-9,14,18-19,22H,4-5,10-13,15H2/t18-,19-,20+/m0/s1
• InChIKey: XCVJEQVPBWQJQD-SLFFLAALSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-4-phenyl-1-(thiophen-2-ylmethyl)-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-4-phenyl-1-(thiophen-2-ylmethyl)-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-4-phenyl-1-(2-thienylmethyl)decahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.790927
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7758228
• LogD (pH = 7.4): 1.9442818
• Log P: 4.193089
• 摩尔折射率: 95.8751 cm^3
• 极化性: 37.68004 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.54
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3