N,N-dimethyl-1-[(2,7,8-trimethylquinolin-4-yl)methyl]pyrrolidin-3-amine

• ChemBase编号: 613246
• 分子式: C19H27N3
• 平均质量: 297.43778
• 单一同位素质量: 297.22049788
• SMILES: c12c(c(CN3CC(CC3)N(C)C)cc(n1)C)ccc(c2C)C
• Canonical SMILES: CN(C1CCN(C1)Cc1cc(C)nc2c1ccc(c2C)C)C
• InChI: InChI=1S/C19H27N3/c1-13-6-7-18-16(10-14(2)20-19(18)15(13)3)11-22-9-8-17(12-22)21(4)5/h6-7,10,17H,8-9,11-12H2,1-5H3
• InChIKey: OZSZTPFWRGHDTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[(2,7,8-trimethylquinolin-4-yl)methyl]pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-[(2,7,8-trimethylquinolin-4-yl)methyl]pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-[(2,7,8-trimethyl-4-quinolinyl)methyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.57930243
• LogD (pH = 7.4): 0.81916463
• Log P: 3.1973565
• 摩尔折射率: 93.7816 cm^3
• 极化性: 37.55796 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -2.02
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 2