N,2,8-trimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 660983
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c1(C(=O)N(CC2CN(c3ccccc3)CC2)C)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)N(CC2CCN(C2)c2ccccc2)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C24H27N3O/c1-17-8-7-11-21-22(14-18(2)25-23(17)21)24(28)26(3)15-19-12-13-27(16-19)20-9-5-4-6-10-20/h4-11,14,19H,12-13,15-16H2,1-3H3
• InChIKey: GUCNFVNWFGOQKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,8-trimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: N,2,8-trimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]quinoline-4-carboxamide
• 别名: N,2,8-trimethyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8937511
• LogD (pH = 7.4): 4.0468726
• Log P: 4.0491996
• 摩尔折射率: 114.5516 cm^3
• 极化性: 44.415604 Å^3
• 极化表面积: 36.44 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: 3.26
• LOG S: -4.71
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4