ethyl 2-({2-[3-(ethylcarbamoyl)pyrrolidine-1-carbonyl]phenyl}amino)acetate

• ChemBase编号: 651316
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C(=O)(N1CC(C(=O)NCC)CC1)c1c(NCC(=O)OCC)cccc1
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)c1ccccc1NCC(=O)OCC
• InChI: InChI=1S/C18H25N3O4/c1-3-19-17(23)13-9-10-21(12-13)18(24)14-7-5-6-8-15(14)20-11-16(22)25-4-2/h5-8,13,20H,3-4,9-12H2,1-2H3,(H,19,23)
• InChIKey: ROZMFDVTKWDKJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({2-[3-(ethylcarbamoyl)pyrrolidine-1-carbonyl]phenyl}amino)acetate
• IUPAC传统名: ethyl 2-({2-[3-(ethylcarbamoyl)pyrrolidine-1-carbonyl]phenyl}amino)acetate
• 别名: ethyl {[2-({3-[(ethylamino)carbonyl]pyrrolidin-1-yl}carbonyl)phenyl]amino}acetate

理论计算性质

JChem

• Acid pKa: 13.362278
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93269235
• LogD (pH = 7.4): 0.9326921
• Log P: 0.9326925
• 摩尔折射率: 95.8203 cm^3
• 极化性: 35.846184 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 0.97
• LOG S: -2.56
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8