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

• ChemBase编号: 562098
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c1(c(=O)[nH]c(cc1)CN1C[C@@H](CC1)O)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O5/c23-14-5-6-22(10-14)9-13-2-3-15(19(25)21-13)18(24)20-8-12-1-4-16-17(7-12)27-11-26-16/h1-4,7,14,23H,5-6,8-11H2,(H,20,24)(H,21,25)/t14-/m1/s1
• InChIKey: YMXYEMGQGNEMNC-CQSZACIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.169452
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5564156
• LogD (pH = 7.4): -0.89799106
• Log P: -0.50944585
• 摩尔折射率: 99.1665 cm^3
• 极化性: 37.564407 Å^3
• 极化表面积: 100.13 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: -0.96
• LOG S: -2.4
• 极化表面积: 103.89 Å^2
• 可自由旋转的化学键: 5