(3S,4R)-1-(6-fluoro-4-methylquinolin-2-yl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 613417
• 分子式: C23H26FN3
• 平均质量: 363.4710432
• 单一同位素质量: 363.21107607
• SMILES: N1(c2nc3c(c(c2)C)cc(cc3)F)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)c1cc(C)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C23H26FN3/c1-15-5-7-17(8-6-15)20-13-27(14-22(20)26(3)4)23-11-16(2)19-12-18(24)9-10-21(19)25-23/h5-12,20,22H,13-14H2,1-4H3/t20-,22+/m0/s1
• InChIKey: UTROMIPUASGNQP-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(6-fluoro-4-methylquinolin-2-yl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(6-fluoro-4-methylquinolin-2-yl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(6-fluoro-4-methyl-2-quinolinyl)-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.283701
• LogD (pH = 7.4): 3.8964093
• Log P: 5.5829206
• 摩尔折射率: 110.1173 cm^3
• 极化性: 42.65048 Å^3
• 极化表面积: 19.37 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.75
• 极化表面积: 19.37 Å^2