N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[3-(methylcarbamoyl)pyrrolidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 686255
• 分子式: C21H24N4O5
• 平均质量: 412.43906
• 单一同位素质量: 412.17466989
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(C(=O)NC)CC1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N4O5/c1-22-19(26)14-6-7-25(10-14)11-15-3-4-16(21(28)24-15)20(27)23-9-13-2-5-17-18(8-13)30-12-29-17/h2-5,8,14H,6-7,9-12H2,1H3,(H,22,26)(H,23,27)(H,24,28)
• InChIKey: IKUPIPRHVIWNPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[3-(methylcarbamoyl)pyrrolidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[3-(methylcarbamoyl)pyrrolidin-1-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-6-({3-[(methylamino)carbonyl]pyrrolidin-1-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.175586
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0848603
• LogD (pH = 7.4): -1.3171046
• Log P: -0.5663628
• 摩尔折射率: 110.6534 cm^3
• 极化性: 41.84103 Å^3
• 极化表面积: 109.0 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: 6
• 质子供体: 3
• Log P: -1.12
• LOG S: -2.56
• 极化表面积: 112.76 Å^2
• 可自由旋转的化学键: 6