1-cyclohexanecarbonyl-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 405305
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)N(CC2(CO)CCC2)C)CCC1
• Canonical SMILES: OCC1(CCC1)CN(C(=O)C1CCCN1C(=O)C1CCCCC1)C
• InChI: InChI=1S/C19H32N2O3/c1-20(13-19(14-22)10-6-11-19)18(24)16-9-5-12-21(16)17(23)15-7-3-2-4-8-15/h15-16,22H,2-14H2,1H3
• InChIKey: YTHLHGSIDOTLTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclohexanecarbonyl-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpyrrolidine-2-carboxamide
• 别名: 1-(cyclohexylcarbonyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.070535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5890876
• LogD (pH = 7.4): 1.5890882
• Log P: 1.5890882
• 摩尔折射率: 93.1638 cm^3
• 极化性: 36.586273 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.81
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5