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

• ChemBase编号: 723667
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c(=O)[nH]c(cc1)CN1C[C@@H](CC1)O)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C21H22N4O3/c26-17-7-8-25(13-17)12-16-5-6-18(21(28)24-16)20(27)23-11-14-9-15-3-1-2-4-19(15)22-10-14/h1-6,9-10,17,26H,7-8,11-13H2,(H,23,27)(H,24,28)/t17-/m1/s1
• InChIKey: YVRUESDUZFBWEQ-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): -2.041391
• LogD (pH = 7.4): -0.36382005
• Log P: 0.024975346
• 摩尔折射率: 107.3209 cm^3
• 极化性: 41.65841 Å^3
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.16946
• 质子受体: 5

Provided by Chembridge

• 质子供体: 3
• Log P: -0.96
• LOG S: -2.45
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5