(3S)-1-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 668073
• 分子式: C22H24N2O
• 平均质量: 332.43876
• 单一同位素质量: 332.1888634
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1C[C@H](CC1)O)c1cc(ccc1)C
• Canonical SMILES: O[C@H]1CCN(C1)Cc1cc2ccc(cc2nc1c1cccc(c1)C)C
• InChI: InChI=1S/C22H24N2O/c1-15-4-3-5-18(10-15)22-19(13-24-9-8-20(25)14-24)12-17-7-6-16(2)11-21(17)23-22/h3-7,10-12,20,25H,8-9,13-14H2,1-2H3/t20-/m0/s1
• InChIKey: NLASTAVKDDIERN-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}pyrrolidin-3-ol
• 别名: (3S)-1-{[7-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.846705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1323413
• LogD (pH = 7.4): 2.66495
• Log P: 4.3903155
• 摩尔折射率: 102.2275 cm^3
• 极化性: 42.2191 Å^3
• 极化表面积: 36.36 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: 1
• Log P: 3.4
• LOG S: -3.52
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3