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

• ChemBase编号: 736108
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: c1(c(=O)[nH]c(cc1)CN1[C@@H](CO)CCC1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: OC[C@H]1CCCN1Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O5/c24-11-15-2-1-7-23(15)10-14-4-5-16(20(26)22-14)19(25)21-9-13-3-6-17-18(8-13)28-12-27-17/h3-6,8,15,24H,1-2,7,9-12H2,(H,21,25)(H,22,26)/t15-/m1/s1
• InChIKey: OMQVHUZWRLNASA-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.1715555
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.4003036
• LogD (pH = 7.4): -0.6454383
• Log P: 0.007916829
• 摩尔折射率: 103.8111 cm^3
• 极化性: 39.397423 Å^3
• 极化表面积: 100.13 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: 6
• 质子供体: 3
• Log P: 0.17
• LOG S: -3.46
• 极化表面积: 103.89 Å^2
• 可自由旋转的化学键: 6