1-cyclohexanecarbonyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 626434
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)NCc2cc(c(cc2)O)OC)CCC1
• Canonical SMILES: COc1cc(CNC(=O)C2CCCN2C(=O)C2CCCCC2)ccc1O
• InChI: InChI=1S/C20H28N2O4/c1-26-18-12-14(9-10-17(18)23)13-21-19(24)16-8-5-11-22(16)20(25)15-6-3-2-4-7-15/h9-10,12,15-16,23H,2-8,11,13H2,1H3,(H,21,24)
• InChIKey: QQRHQPCRKTVAAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclohexanecarbonyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: 1-(cyclohexylcarbonyl)-N-(4-hydroxy-3-methoxybenzyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.928689
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3062563
• LogD (pH = 7.4): 2.304998
• Log P: 2.306273
• 摩尔折射率: 98.608 cm^3
• 极化性: 38.365395 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 2.13
• LOG S: -3.65
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5