N-[2-(pyrazin-2-yl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide

• ChemBase编号: 818299
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C(=O)(C1C(C(=O)NCCc2nccnc2)CCCC1)N1CCCC1
• Canonical SMILES: O=C(C1CCCCC1C(=O)N1CCCC1)NCCc1cnccn1
• InChI: InChI=1S/C18H26N4O2/c23-17(21-8-7-14-13-19-9-10-20-14)15-5-1-2-6-16(15)18(24)22-11-3-4-12-22/h9-10,13,15-16H,1-8,11-12H2,(H,21,23)
• InChIKey: XZCWKQKDNNHWBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyrazin-2-yl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
• IUPAC传统名: N-[2-(pyrazin-2-yl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
• 别名: N-[2-(2-pyrazinyl)ethyl]-2-(1-pyrrolidinylcarbonyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.342141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18344921
• LogD (pH = 7.4): 0.18345428
• Log P: 0.18345435
• 摩尔折射率: 90.4373 cm^3
• 极化性: 35.28952 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: 0.34
• LOG S: -3.13
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5