1-cyclopropyl-5-oxo-N-[2-(pyrazin-2-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 757243
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nccnc1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCc1cnccn1
• InChI: InChI=1S/C14H18N4O2/c19-13-7-10(9-18(13)12-1-2-12)14(20)17-4-3-11-8-15-5-6-16-11/h5-6,8,10,12H,1-4,7,9H2,(H,17,20)
• InChIKey: NOCYISRHKWZBCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-oxo-N-[2-(pyrazin-2-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-5-oxo-N-[2-(pyrazin-2-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-5-oxo-N-[2-(2-pyrazinyl)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.046372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4873748
• LogD (pH = 7.4): -1.4873705
• Log P: -1.4873704
• 摩尔折射率: 71.6466 cm^3
• 极化性: 27.949804 Å^3
• 极化表面积: 75.19 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: -1.78
• LOG S: -0.99
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5