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

• ChemBase编号: 769548
• 分子式: C20H22N4O5
• 平均质量: 398.41248
• 单一同位素质量: 398.15901982
• SMILES: c1(c(=O)[nH]c(cc1)CN1[C@@H](C(=O)N)CCC1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: NC(=O)[C@H]1CCCN1Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N4O5/c21-18(25)15-2-1-7-24(15)10-13-4-5-14(20(27)23-13)19(26)22-9-12-3-6-16-17(8-12)29-11-28-16/h3-6,8,15H,1-2,7,9-11H2,(H2,21,25)(H,22,26)(H,23,27)/t15-/m1/s1
• InChIKey: QMIUQUSPBOFHAG-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[(2R)-2-carbamoylpyrrolidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[(2R)-2-carbamoylpyrrolidin-1-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[(2R)-2-(aminocarbonyl)pyrrolidin-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: 10.163374
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5720779
• LogD (pH = 7.4): -0.5379595
• Log P: -0.47875124
• 摩尔折射率: 105.5007 cm^3
• 极化性: 40.00892 Å^3
• 极化表面积: 122.99 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: -1.33
• LOG S: -2.28
• 极化表面积: 126.75 Å^2
• 可自由旋转的化学键: 6