2,8-dimethyl-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}quinoline-4-carboxamide

• ChemBase编号: 781915
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCC1(N2CCCC2)CCCC1
• Canonical SMILES: Cc1cc(C(=O)NCC2(CCCC2)N2CCCC2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H29N3O/c1-16-8-7-9-18-19(14-17(2)24-20(16)18)21(26)23-15-22(10-3-4-11-22)25-12-5-6-13-25/h7-9,14H,3-6,10-13,15H2,1-2H3,(H,23,26)
• InChIKey: LBJCVXWEGZQMBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}quinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-{[1-(1-pyrrolidinyl)cyclopentyl]methyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.246195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1698169
• LogD (pH = 7.4): 1.4743592
• Log P: 3.552921
• 摩尔折射率: 105.45 cm^3
• 极化性: 41.8297 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.66
• LOG S: -4.89
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4