1-cyclopropyl-5-oxo-N-[2-(2-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 710027
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c(Oc2ccccc2)cccc1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C22H24N2O3/c25-21-14-17(15-24(21)18-10-11-18)22(26)23-13-12-16-6-4-5-9-20(16)27-19-7-2-1-3-8-19/h1-9,17-18H,10-15H2,(H,23,26)
• InChIKey: LCAQQGOXNVTWEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-oxo-N-[2-(2-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-5-oxo-N-[2-(2-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-5-oxo-N-[2-(2-phenoxyphenyl)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.4266
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4184382
• LogD (pH = 7.4): 2.4184382
• Log P: 2.4184382
• 摩尔折射率: 102.779 cm^3
• 极化性: 40.027885 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.17
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7