1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4H-1,2,4-triazol-4-yl)ethan-1-one

• ChemBase编号: 613563
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: N1(C(=O)Cn2cnnc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)Cn1cnnc1
• InChI: InChI=1S/C13H20N4O2/c1-10-5-17(7-13(10,19)11-3-2-4-11)12(18)6-16-8-14-15-9-16/h8-11,19H,2-7H2,1H3/t10-,13+/m1/s1
• InChIKey: QSVJYLMSQWQKJE-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(4H-1,2,4-triazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(1,2,4-triazol-4-yl)ethanone
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-(4H-1,2,4-triazol-4-ylacetyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8775081
• LogD (pH = 7.4): -0.87727207
• Log P: -0.8772689
• 摩尔折射率: 71.5338 cm^3
• 极化性: 26.939352 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.11
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3