(3S,4S)-4-(dimethylamino)-1-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 611975
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: n1c(c(cc2c1ccc(c2)C)CN1C[C@@H]([C@H](C1)O)N(C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2ccc(cc2cc1CN1C[C@@H]([C@H](C1)O)N(C)C)C
• InChI: InChI=1S/C23H26FN3O/c1-15-4-9-20-17(10-15)11-18(12-27-13-21(26(2)3)22(28)14-27)23(25-20)16-5-7-19(24)8-6-16/h4-11,21-22,28H,12-14H2,1-3H3/t21-,22-/m0/s1
• InChIKey: CSCQZRJEVBIJDL-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-{[2-(4-fluorophenyl)-6-methyl-3-quinolinyl]methyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.186087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.602154
• LogD (pH = 7.4): 2.1822808
• Log P: 4.038048
• 摩尔折射率: 110.2266 cm^3
• 极化性: 45.19524 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.19
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4