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

• ChemBase编号: 432281
• 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)NCCc1cc(Oc2ccccc2)ccc1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H24N2O3/c25-21-14-17(15-24(21)18-9-10-18)22(26)23-12-11-16-5-4-8-20(13-16)27-19-6-2-1-3-7-19/h1-8,13,17-18H,9-12,14-15H2,(H,23,26)
• InChIKey: BSRAYEYBWAONFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3835
• 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: 40.027782 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