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

• ChemBase编号: 611327
• 分子式: C21H25N3O6
• 平均质量: 415.4397
• 单一同位素质量: 415.17433554
• SMILES: c1(c(=O)[nH]c(cc1)CN([C@@H]1[C@@H](O)COC1)CC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O6/c1-2-24(16-10-28-11-17(16)25)9-14-4-5-15(21(27)23-14)20(26)22-8-13-3-6-18-19(7-13)30-12-29-18/h3-7,16-17,25H,2,8-12H2,1H3,(H,22,26)(H,23,27)/t16-,17-/m0/s1
• InChIKey: YTPDLHLESKGXMQ-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.166051
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.9925636
• LogD (pH = 7.4): -0.45216238
• Log P: -0.19980606
• 摩尔折射率: 109.7634 cm^3
• 极化性: 41.95528 Å^3
• 极化表面积: 109.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.55
• LOG S: -3.07
• 极化表面积: 113.12 Å^2
• 可自由旋转的化学键: 7