(3S,4R)-1-(6,8-dimethoxy-4-methylquinolin-2-yl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 620376
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(c2nc3c(c(c2)C)cc(cc3OC)OC)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)c1cc(C)c2c(n1)c(OC)cc(c2)OC
• InChI: InChI=1S/C21H31N3O2/c1-7-8-15-12-24(13-18(15)23(3)4)20-9-14(2)17-10-16(25-5)11-19(26-6)21(17)22-20/h9-11,15,18H,7-8,12-13H2,1-6H3/t15-,18-/m1/s1
• InChIKey: HWZFDEMFGVFCHE-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(6,8-dimethoxy-4-methylquinolin-2-yl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(6,8-dimethoxy-4-methylquinolin-2-yl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(6,8-dimethoxy-4-methyl-2-quinolinyl)-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.99850553
• LogD (pH = 7.4): 2.364317
• Log P: 4.366788
• 摩尔折射率: 106.8931 cm^3
• 极化性: 42.274582 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.92
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6