N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-2-methoxypyridine-3-carboxamide

• ChemBase编号: 581943
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1c(nccc1)OC)C1CCCC1
• Canonical SMILES: COc1ncccc1C(=O)NCC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C17H23N3O3/c1-23-17-14(7-4-8-18-17)16(22)19-10-12-9-15(21)20(11-12)13-5-2-3-6-13/h4,7-8,12-13H,2-3,5-6,9-11H2,1H3,(H,19,22)
• InChIKey: IHIWUJZUFIEQKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-2-methoxypyridine-3-carboxamide
• IUPAC传统名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-2-methoxypyridine-3-carboxamide
• 别名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-2-methoxynicotinamide

理论计算性质

JChem

• Acid pKa: 13.10474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7538066
• LogD (pH = 7.4): 0.7538711
• Log P: 0.75387263
• 摩尔折射率: 86.2609 cm^3
• 极化性: 32.98634 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.71
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5