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

• ChemBase编号: 533786
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: N1(c2c3c(nc(c2)C)cccc3)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C23H27N3O/c1-16-13-22(19-7-5-6-8-21(19)24-16)26-14-20(23(15-26)25(2)3)17-9-11-18(27-4)12-10-17/h5-13,20,23H,14-15H2,1-4H3/t20-,23+/m0/s1
• InChIKey: YSXVDZHBGCSWRF-NZQKXSOJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2133275
• LogD (pH = 7.4): 0.9616567
• Log P: 3.792617
• 摩尔折射率: 110.5597 cm^3
• 极化性: 43.79526 Å^3
• 极化表面积: 28.6 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: 3
• 质子供体: 0
• Log P: 3.86
• LOG S: -4.12
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4