cyclopentyl 4-({[3-oxo-3-(pyrrolidin-1-yl)propyl]carbamoyl}amino)benzoate

• ChemBase编号: 737203
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C(=O)(OC1CCCC1)c1ccc(NC(=O)NCCC(=O)N2CCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)OC1CCCC1)NCCC(=O)N1CCCC1
• InChI: InChI=1S/C20H27N3O4/c24-18(23-13-3-4-14-23)11-12-21-20(26)22-16-9-7-15(8-10-16)19(25)27-17-5-1-2-6-17/h7-10,17H,1-6,11-14H2,(H2,21,22,26)
• InChIKey: MUGSXCYMHVZHJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentyl 4-({[3-oxo-3-(pyrrolidin-1-yl)propyl]carbamoyl}amino)benzoate
• IUPAC传统名: cyclopentyl 4-({[3-oxo-3-(pyrrolidin-1-yl)propyl]carbamoyl}amino)benzoate
• 别名: cyclopentyl 4-({[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]carbonyl}amino)benzoate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.790184
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2204685
• LogD (pH = 7.4): 2.2204669
• Log P: 2.2204685
• 摩尔折射率: 102.8735 cm^3
• 极化性: 38.96207 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 3.27
• LOG S: -4.71
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7