N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}quinoline-8-carboxamide

• ChemBase编号: 396853
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CC2)c2ncccc2ccc1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1cccc2c1nccc2)C
• InChI: InChI=1S/C19H25N3O/c1-14(2)12-22-10-8-15(13-22)11-21-19(23)17-7-3-5-16-6-4-9-20-18(16)17/h3-7,9,14-15H,8,10-13H2,1-2H3,(H,21,23)
• InChIKey: REAYGDFZZHPJGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}quinoline-8-carboxamide
• IUPAC传统名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}quinoline-8-carboxamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]quinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 14.766132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.91326344
• LogD (pH = 7.4): 0.10284909
• Log P: 2.533915
• 摩尔折射率: 93.2679 cm^3
• 极化性: 37.19058 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.64
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5