3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 494812
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: [C@]1([C@@H]2[C@@H](N(CCC(=O)N3CCCC3)CC1)CCCC2)(c1ccccc1)O
• Canonical SMILES: O=C(N1CCCC1)CCN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C22H32N2O2/c25-21(24-14-6-7-15-24)12-16-23-17-13-22(26,18-8-2-1-3-9-18)19-10-4-5-11-20(19)23/h1-3,8-9,19-20,26H,4-7,10-17H2/t19-,20-,22+/m0/s1
• InChIKey: XBRCPEMMXKUNMP-JAXLGGSGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: (4S*,4aS*,8aS*)-1-[3-oxo-3-(1-pyrrolidinyl)propyl]-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.790973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1110238
• LogD (pH = 7.4): 0.0077394485
• Log P: 2.3169377
• 摩尔折射率: 104.3132 cm^3
• 极化性: 40.9599 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.03
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4