2-hydroxy-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 648994
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: N1(C(=O)CC(NC(=O)c2c(nccc2)O)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NC(=O)c1cccnc1O
• InChI: InChI=1S/C21H19N3O3/c25-19-11-16(23-21(27)18-9-4-10-22-20(18)26)13-24(19)12-15-7-3-6-14-5-1-2-8-17(14)15/h1-10,16H,11-13H2,(H,22,26)(H,23,27)
• InChIKey: SSCOZKNJVBHAET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: 2-hydroxy-N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 10.031843
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7283478
• LogD (pH = 7.4): 2.7273808
• Log P: 2.7283795
• 摩尔折射率: 101.3342 cm^3
• 极化性: 39.6516 Å^3
• 极化表面积: 82.53 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: 2
• Log P: 1.87
• LOG S: -3.43
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4