methyl 4-{[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]carbamoyl}butanoate

• ChemBase编号: 498165
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCC(=O)OC)CC1CCCCC1
• Canonical SMILES: COC(=O)CCCC(=O)NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C17H28N2O4/c1-23-17(22)9-5-8-15(20)18-14-10-16(21)19(12-14)11-13-6-3-2-4-7-13/h13-14H,2-12H2,1H3,(H,18,20)
• InChIKey: RCMHSEQYHSXTMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]carbamoyl}butanoate
• IUPAC传统名: methyl 4-{[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]carbamoyl}butanoate
• 别名: methyl 5-{[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]amino}-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 15.625044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.96664405
• LogD (pH = 7.4): 0.96664417
• Log P: 0.96664417
• 摩尔折射率: 85.4718 cm^3
• 极化性: 33.810112 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -2.85
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7