1-cyclohexanecarbonyl-N-(furan-2-ylmethyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 372687
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)N(C(CO)(C)C)Cc2occc2)CCC1
• Canonical SMILES: OCC(N(C(=O)C1CCCN1C(=O)C1CCCCC1)Cc1ccco1)(C)C
• InChI: InChI=1S/C21H32N2O4/c1-21(2,15-24)23(14-17-10-7-13-27-17)20(26)18-11-6-12-22(18)19(25)16-8-4-3-5-9-16/h7,10,13,16,18,24H,3-6,8-9,11-12,14-15H2,1-2H3
• InChIKey: STHYOPLSEMOKHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-N-(furan-2-ylmethyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclohexanecarbonyl-N-(furan-2-ylmethyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-2-carboxamide
• 别名: 1-(cyclohexylcarbonyl)-N-(2-furylmethyl)-N-(2-hydroxy-1,1-dimethylethyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.770262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0584815
• LogD (pH = 7.4): 2.058482
• Log P: 2.058482
• 摩尔折射率: 102.8008 cm^3
• 极化性: 40.09964 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.37
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 6