[(3S,4S)-4-(hydroxymethyl)-1-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 687875
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: n1c(c(CN2C[C@H]([C@@H](C2)CO)CO)cc2c1cc(cc2)C)c1cc(ccc1)C
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)Cc1cc2ccc(cc2nc1c1cccc(c1)C)C
• InChI: InChI=1S/C24H28N2O2/c1-16-4-3-5-19(8-16)24-20(10-18-7-6-17(2)9-23(18)25-24)11-26-12-21(14-27)22(13-26)15-28/h3-10,21-22,27-28H,11-15H2,1-2H3/t21-,22-/m0/s1
• InChIKey: HHYWPZOBIMUEGE-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,4S)-4-(hydroxymethyl)-1-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3S,4S)-4-(hydroxymethyl)-1-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3S*,4S*)-1-{[7-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}-3,4-pyrrolidinediyl)dimethanol

理论计算性质

JChem

• Acid pKa: 15.115359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10365869
• LogD (pH = 7.4): 1.422232
• Log P: 3.477715
• 摩尔折射率: 113.5126 cm^3
• 极化性: 46.46125 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.1
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5