1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]ethan-1-one

• ChemBase编号: 323518
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: N1(C(=O)COc2ccc(n3nnnc3)cc2)CC(C(C1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)(C)O)COc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C16H21N5O3/c1-15(2)9-20(10-16(15,3)23)14(22)8-24-13-6-4-12(5-7-13)21-11-17-18-19-21/h4-7,11,23H,8-10H2,1-3H3
• InChIKey: OPRXUOBIYISLNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]ethan-1-one
• IUPAC传统名: 1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-[4-(1,2,3,4-tetrazol-1-yl)phenoxy]ethanone
• 别名: 3,4,4-trimethyl-1-{[4-(1H-tetrazol-1-yl)phenoxy]acetyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.1561985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4817433
• LogD (pH = 7.4): 0.4817433
• Log P: 0.48174337
• 摩尔折射率: 89.4127 cm^3
• 极化性: 34.04183 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.95
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 4