N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-(pyrrolidin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 657005
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(ncc(C(=O)NCC2CN(CC(C)C)CC2)cc1)N1CCCC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)N1CCCC1)C
• InChI: InChI=1S/C19H30N4O/c1-15(2)13-22-10-7-16(14-22)11-21-19(24)17-5-6-18(20-12-17)23-8-3-4-9-23/h5-6,12,15-16H,3-4,7-11,13-14H2,1-2H3,(H,21,24)
• InChIKey: UGVPLABZDXXBRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-(pyrrolidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-(pyrrolidin-1-yl)pyridine-3-carboxamide
• 别名: N-[(1-isobutyl-3-pyrrolidinyl)methyl]-6-(1-pyrrolidinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.611787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.263859
• LogD (pH = 7.4): -0.20184644
• Log P: 2.2668867
• 摩尔折射率: 99.4728 cm^3
• 极化性: 37.410225 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.41
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5