2-oxo-1-phenyl-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 414222
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: C1(=O)N(CCC1C(=O)NCC1(c2ccccc2)CCCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c26-21(20-13-16-25(22(20)27)19-11-5-2-6-12-19)24-17-23(14-7-8-15-23)18-9-3-1-4-10-18/h1-6,9-12,20H,7-8,13-17H2,(H,24,26)
• InChIKey: GBUOPESLHOSEEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-1-phenyl-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 2-oxo-1-phenyl-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-3-carboxamide
• 别名: 2-oxo-1-phenyl-N-[(1-phenylcyclopentyl)methyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.126359
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.634957
• LogD (pH = 7.4): 3.6349561
• Log P: 3.634957
• 摩尔折射率: 105.5799 cm^3
• 极化性: 41.13096 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.67
• LOG S: -4.66
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5