4,6-dimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 570772
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1c(C)cc([nH]c1=O)C)C
• InChI: InChI=1S/C17H27N3O2/c1-11(2)9-20-6-5-14(10-20)8-18-16(21)15-12(3)7-13(4)19-17(15)22/h7,11,14H,5-6,8-10H2,1-4H3,(H,18,21)(H,19,22)
• InChIKey: HSZRIHAMUVFZRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.070142
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6610994
• LogD (pH = 7.4): -1.7190974
• Log P: 0.48074877
• 摩尔折射率: 90.2531 cm^3
• 极化性: 34.042953 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.26
• LOG S: -2.5
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5