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

• ChemBase编号: 817422
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(CC1)N)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: NC1CCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N4O4/c20-13-5-6-23(9-13)10-14-2-3-15(19(25)22-14)18(24)21-8-12-1-4-16-17(7-12)27-11-26-16/h1-4,7,13H,5-6,8-11,20H2,(H,21,24)(H,22,25)
• InChIKey: NSMBSTLILGADDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.272744
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.9254944
• LogD (pH = 7.4): -2.7509472
• Log P: -0.94094115
• 摩尔折射率: 100.824 cm^3
• 极化性: 38.443306 Å^3
• 极化表面积: 105.92 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: 6
• 质子供体: 3
• Log P: -0.73
• LOG S: -2.59
• 极化表面积: 109.68 Å^2
• 可自由旋转的化学键: 5