methyl 3-{[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]carbamoyl}benzoate

• ChemBase编号: 326293
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)CC(NC(=O)c2cc(C(=O)OC)ccc2)C1)CC1CCCCC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C20H26N2O4/c1-26-20(25)16-9-5-8-15(10-16)19(24)21-17-11-18(23)22(13-17)12-14-6-3-2-4-7-14/h5,8-10,14,17H,2-4,6-7,11-13H2,1H3,(H,21,24)
• InChIKey: BXPXTPGOOJHLSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]carbamoyl}benzoate
• IUPAC传统名: methyl 3-{[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]carbamoyl}benzoate
• 别名: methyl 3-({[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]amino}carbonyl)benzoate

理论计算性质

JChem

• Acid pKa: 14.333065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4089699
• LogD (pH = 7.4): 2.40897
• Log P: 2.40897
• 摩尔折射率: 97.9042 cm^3
• 极化性: 37.612743 Å^3
• 极化表面积: 75.71 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: 4.1
• LOG S: -4.16
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5