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

• ChemBase编号: 343721
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1cc(c2ccccc2)ccc1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C21H22N2O2/c24-20-12-18(14-23(20)19-9-10-19)21(25)22-13-15-5-4-8-17(11-15)16-6-2-1-3-7-16/h1-8,11,18-19H,9-10,12-14H2,(H,22,25)
• InChIKey: IRYVTZPNBLEZFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.704376
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.276715
• LogD (pH = 7.4): 2.2767153
• Log P: 2.2767153
• 摩尔折射率: 96.9194 cm^3
• 极化性: 38.82511 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: 2.09
• LOG S: -3.42
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5