2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 833774
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)N1CC(C(C1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)(C)O)Cn1c(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C19H25N3O2/c1-18(2)11-21(12-19(18,3)24)16(23)10-22-15-7-5-4-6-14(15)20-17(22)13-8-9-13/h4-7,13,24H,8-12H2,1-3H3
• InChIKey: KALIUPUACUDYBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-cyclopropyl-1,3-benzodiazol-1-yl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethanone
• 别名: 1-[(2-cyclopropyl-1H-benzimidazol-1-yl)acetyl]-3,4,4-trimethylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.157977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5670803
• LogD (pH = 7.4): 2.0043254
• Log P: 2.0147855
• 摩尔折射率: 91.6617 cm^3
• 极化性: 37.032307 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.68
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3