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

• ChemBase编号: 741067
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(c(=O)[nH]c(cc1)CN1C(CCC1)C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CC1CCCN1Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O4/c1-13-3-2-8-23(13)11-15-5-6-16(20(25)22-15)19(24)21-10-14-4-7-17-18(9-14)27-12-26-17/h4-7,9,13H,2-3,8,10-12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: OIFBEDIDPHQVIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.183072
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7374262
• LogD (pH = 7.4): 0.02598189
• Log P: 0.9279472
• 摩尔折射率: 102.2674 cm^3
• 极化性: 38.750385 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.7
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 5