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

• ChemBase编号: 433690
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nccnc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCc1cnccn1
• InChI: InChI=1S/C16H22N4O2/c21-15-9-12(11-20(15)14-3-1-2-4-14)16(22)19-6-5-13-10-17-7-8-18-13/h7-8,10,12,14H,1-6,9,11H2,(H,19,22)
• InChIKey: DRVRRBDQTQHMAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.198756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5982376
• LogD (pH = 7.4): -0.5982331
• Log P: -0.59823304
• 摩尔折射率: 80.8486 cm^3
• 极化性: 31.61727 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: -0.65
• LOG S: -2.16
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5