1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 695407
• 分子式: C12H21N5O2
• 平均质量: 267.32744
• 单一同位素质量: 267.16952494
• SMILES: n1nn(c(n1)C)CCC(=O)N1CC(C(C1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)(C)O)CCn1nnnc1C
• InChI: InChI=1S/C12H21N5O2/c1-9-13-14-15-17(9)6-5-10(18)16-7-11(2,3)12(4,19)8-16/h19H,5-8H2,1-4H3
• InChIKey: KSKSPUIPNROCOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 3,4,4-trimethyl-1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.158061
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6584671
• LogD (pH = 7.4): -0.6584664
• Log P: -0.65846634
• 摩尔折射率: 82.6313 cm^3
• 极化性: 26.746967 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: 5
• 质子供体: 1
• Log P: -0.6
• LOG S: -1.95
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3