N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

• ChemBase编号: 623942
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(NC(=O)c2cc(CN3C[C@H](CC3)O)ccc2)c([nH]c(=O)cc1C)C
• Canonical SMILES: O[C@H]1CCN(C1)Cc1cccc(c1)C(=O)Nc1c(C)cc(=O)[nH]c1C
• InChI: InChI=1S/C19H23N3O3/c1-12-8-17(24)20-13(2)18(12)21-19(25)15-5-3-4-14(9-15)10-22-7-6-16(23)11-22/h3-5,8-9,16,23H,6-7,10-11H2,1-2H3,(H,20,24)(H,21,25)/t16-/m0/s1
• InChIKey: CTAFAVSZXZWKGA-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• 别名: N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.041095
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.06237
• LogD (pH = 7.4): -0.3140966
• Log P: 0.29861906
• 摩尔折射率: 99.2121 cm^3
• 极化性: 36.67286 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.52
• LOG S: -2.56
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 4