N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-2-(pyridin-2-yl)acetamide

• ChemBase编号: 354528
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: N1(C(=O)CC(C1)CNC(=O)Cc1ncccc1)C1CC1
• Canonical SMILES: O=C(Cc1ccccn1)NCC1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C15H19N3O2/c19-14(8-12-3-1-2-6-16-12)17-9-11-7-15(20)18(10-11)13-4-5-13/h1-3,6,11,13H,4-5,7-10H2,(H,17,19)
• InChIKey: PRYLJFUSXXVOLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-2-(pyridin-2-yl)acetamide
• IUPAC传统名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-2-(pyridin-2-yl)acetamide
• 别名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-2-pyridin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.353304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23328462
• LogD (pH = 7.4): -0.20638996
• Log P: -0.20603524
• 摩尔折射率: 73.9616 cm^3
• 极化性: 28.816471 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: -1.18
• LOG S: -0.2
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5