methyl 4-[(1-cycloheptyl-5-oxopyrrolidin-3-yl)carbamoyl]butanoate

• ChemBase编号: 534861
• 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)C1CCCCCC1
• Canonical SMILES: COC(=O)CCCC(=O)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C17H28N2O4/c1-23-17(22)10-6-9-15(20)18-13-11-16(21)19(12-13)14-7-4-2-3-5-8-14/h13-14H,2-12H2,1H3,(H,18,20)
• InChIKey: ZAQZGARWPJGXFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.625036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0962
• LogD (pH = 7.4): 1.0962001
• Log P: 1.0962001
• 摩尔折射率: 85.342 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.11
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6