1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)ethan-1-one

• ChemBase编号: 375522
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: N1(C(=O)Cc2nc(n[nH]2)C)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C13H22N4O2/c1-8(2)13(19)7-17(6-9(13)3)12(18)5-11-14-10(4)15-16-11/h8-9,19H,5-7H2,1-4H3,(H,14,15,16)/t9-,13-/m1/s1
• InChIKey: PMILNWBRVMOMJJ-NOZJJQNGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-2-(5-methyl-2H-1,2,4-triazol-3-yl)ethanone
• 别名: (3R*,4R*)-3-isopropyl-4-methyl-1-[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 8.8514805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6478892
• LogD (pH = 7.4): 0.633499
• Log P: 0.64816004
• 摩尔折射率: 72.8534 cm^3
• 极化性: 27.56951 Å^3
• 极化表面积: 82.11 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: 2
• Log P: -0.05
• LOG S: -2.41
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3