1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 407710
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-17-7-5-6-10-19(17)22(27)11-13-25(16-22)20(26)15-24-14-12-23-21(24)18-8-3-2-4-9-18/h2-10,12,14,27H,11,13,15-16H2,1H3
• InChIKey: VBNSJBVYHHQTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(2-phenylimidazol-1-yl)ethanone
• 别名: 3-(2-methylphenyl)-1-[(2-phenyl-1H-imidazol-1-yl)acetyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.66031
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0790207
• LogD (pH = 7.4): 2.6226938
• Log P: 2.641378
• 摩尔折射率: 115.1136 cm^3
• 极化性: 40.915718 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.82
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4