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

• ChemBase编号: 433939
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nccnc1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCc1cnccn1
• InChI: InChI=1S/C17H19N5O2/c23-16-8-14(12-22(16)11-13-2-1-4-18-9-13)17(24)21-5-3-15-10-19-6-7-20-15/h1-2,4,6-7,9-10,14H,3,5,8,11-12H2,(H,21,24)
• InChIKey: FVUODEBERUADSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 86.8911 cm^3
• 极化性: 33.671017 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.881472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.518413
• LogD (pH = 7.4): -1.4471439
• Log P: -1.4461342

Provided by Chembridge

• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: -1.94
• LOG S: 0.07