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

• ChemBase编号: 845948
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: c1(c(=O)[nH]c(cc1)CN1[C@@H](C(=O)N)CCC1)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: NC(=O)[C@H]1CCCN1Cc1ccc(c(=O)[nH]1)C(=O)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C22H23N5O3/c23-20(28)19-6-3-9-27(19)13-16-7-8-17(22(30)26-16)21(29)25-12-14-10-15-4-1-2-5-18(15)24-11-14/h1-2,4-5,7-8,10-11,19H,3,6,9,12-13H2,(H2,23,28)(H,25,29)(H,26,30)/t19-/m1/s1
• InChIKey: RIYKAQFGRBXBPD-LJQANCHMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.163383
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0570532
• LogD (pH = 7.4): -0.0037885061
• Log P: 0.05566994
• 摩尔折射率: 113.6551 cm^3
• 极化性: 44.088894 Å^3
• 极化表面积: 117.42 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: 5
• 质子供体: 3
• Log P: -1.33
• LOG S: -2.33
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 6