N-(2H-1,3-benzodioxol-5-ylmethyl)-6-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 854827
• 分子式: C20H23N3O6
• 平均质量: 401.41312
• 单一同位素质量: 401.15868547
• SMILES: c1(c(=O)[nH]c(cc1)CN([C@@H]1[C@@H](O)COC1)C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CN([C@H]1COC[C@@H]1O)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O6/c1-23(15-9-27-10-16(15)24)8-13-3-4-14(20(26)22-13)19(25)21-7-12-2-5-17-18(6-12)29-11-28-17/h2-6,15-16,24H,7-11H2,1H3,(H,21,25)(H,22,26)/t15-,16-/m0/s1
• InChIKey: OQIBHQHTUKUUTE-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)amino}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-6-{[[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl](methyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.167058
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.0828254
• LogD (pH = 7.4): -0.7081547
• Log P: -0.55661404
• 摩尔折射率: 105.0148 cm^3
• 极化性: 40.12417 Å^3
• 极化表面积: 109.36 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: 7
• 质子供体: 3
• Log P: -1.08
• LOG S: -2.51
• 极化表面积: 113.12 Å^2
• 可自由旋转的化学键: 6