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

• ChemBase编号: 356897
• 分子式: C19H27N3
• 平均质量: 297.43778
• 单一同位素质量: 297.22049788
• SMILES: N1(c2nc3c(c(c2)C)cccc3)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)cccc2
• InChI: InChI=1S/C19H27N3/c1-5-8-15-12-22(13-18(15)21(3)4)19-11-14(2)16-9-6-7-10-17(16)20-19/h6-7,9-11,15,18H,5,8,12-13H2,1-4H3/t15-,18-/m1/s1
• InChIKey: IGGSMHLAHNIIEY-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0090188
• LogD (pH = 7.4): 2.7066464
• Log P: 4.6821303
• 摩尔折射率: 93.9667 cm^3
• 极化性: 37.310165 Å^3
• 极化表面积: 19.37 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: 2
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.72
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4