1-tert-butyl-5-oxo-N-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 706074
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1cc(c2ccccc2)ccc1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-22(2,3)24-15-19(13-20(24)25)21(26)23-14-16-8-7-11-18(12-16)17-9-5-4-6-10-17/h4-12,19H,13-15H2,1-3H3,(H,23,26)
• InChIKey: NJUXWBYBXLDGBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-5-oxo-N-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-5-oxo-N-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
• 别名: N-(3-biphenylylmethyl)-1-tert-butyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.829143
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8651102
• LogD (pH = 7.4): 2.8651104
• Log P: 2.8651104
• 摩尔折射率: 103.5138 cm^3
• 极化性: 41.40863 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: 2.95
• LOG S: -4.28
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5