1-cyclohexanecarbonyl-N-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 606381
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)NCc2ncc(nc2)C)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCCCC1)NCc1cnc(cn1)C
• InChI: InChI=1S/C18H26N4O2/c1-13-10-20-15(11-19-13)12-21-17(23)16-8-5-9-22(16)18(24)14-6-3-2-4-7-14/h10-11,14,16H,2-9,12H2,1H3,(H,21,23)
• InChIKey: FCPNRJKHYUUABU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-N-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclohexanecarbonyl-N-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: 1-(cyclohexylcarbonyl)-N-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.40292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5449911
• LogD (pH = 7.4): 0.5450063
• Log P: 0.5450069
• 摩尔折射率: 89.9194 cm^3
• 极化性: 35.21353 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.46
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4