N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 503811
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1cc(=O)c2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H25N3O2/c1-13(2)11-22-8-7-14(12-22)10-20-19(24)17-9-18(23)15-5-3-4-6-16(15)21-17/h3-6,9,13-14H,7-8,10-12H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: KQQVBXFDKNZNDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-4-oxo-1H-quinoline-2-carboxamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.29
• 极化表面积: 65.2 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.302445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9649258
• LogD (pH = 7.4): 0.4847208
• Log P: 1.2771155
• 摩尔折射率: 98.3564 cm^3
• 极化性: 36.490414 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5