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

• ChemBase编号: 822555
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: n1(nnnc1)CC(=O)N1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1C)Cn1cnnn1
• InChI: InChI=1S/C14H17N5O2/c1-11-4-2-3-5-12(11)14(21)6-7-18(9-14)13(20)8-19-10-15-16-17-19/h2-5,10,21H,6-9H2,1H3
• InChIKey: QDTNZWGFYWOEMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 3-(2-methylphenyl)-1-(1H-tetrazol-1-ylacetyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.660309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.109132506
• LogD (pH = 7.4): -0.10913263
• Log P: -0.109132394
• 摩尔折射率: 89.6371 cm^3
• 极化性: 28.942793 Å^3
• 极化表面积: 84.14 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: 6
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.21
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3