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

• ChemBase编号: 402312
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: n1c(c(CN2C[C@@H]([C@H](C2)O)N(C)C)cc2c1cc(cc2)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1nc2cc(C)ccc2cc1CN1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C24H29N3O/c1-16-6-5-7-19(10-16)24-20(12-18-9-8-17(2)11-21(18)25-24)13-27-14-22(26(3)4)23(28)15-27/h5-12,22-23,28H,13-15H2,1-4H3/t22-,23-/m0/s1
• InChIKey: QTDONQYSFXIBQL-GOTSBHOMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92207044
• LogD (pH = 7.4): 2.4582267
• Log P: 4.408767
• 摩尔折射率: 115.0514 cm^3
• 极化性: 47.42344 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: 3.14
• LOG S: -3.61
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4