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

• ChemBase编号: 832093
• 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)CN1C(C(=O)NC)CCC1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CNC(=O)C1CCCN1Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N4O5/c1-22-21(28)16-3-2-8-25(16)11-14-5-6-15(20(27)24-14)19(26)23-10-13-4-7-17-18(9-13)30-12-29-17/h4-7,9,16H,2-3,8,10-12H2,1H3,(H,22,28)(H,23,26)(H,24,27)
• InChIKey: SPCQAECXGOPAEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.163493
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5021101
• LogD (pH = 7.4): -0.33899766
• Log P: -0.2550752
• 摩尔折射率: 110.3974 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: -1.15
• LOG S: -2.54
• 极化表面积: 112.76 Å^2
• 可自由旋转的化学键: 6