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

• ChemBase编号: 559803
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)C(=O)CSc1n(cnn1)C
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)CSc1nncn1C
• InChI: InChI=1S/C13H20N4O2S/c1-9-5-17(7-13(9,19)10-3-4-10)11(18)6-20-12-15-14-8-16(12)2/h8-10,19H,3-7H2,1-2H3/t9-,13+/m1/s1
• InChIKey: ZVERWOFYBUEAJX-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.934392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32082832
• LogD (pH = 7.4): -0.320706
• Log P: -0.3207043
• 摩尔折射率: 79.3126 cm^3
• 极化性: 29.940733 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.96
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4