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

• ChemBase编号: 504594
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: N1(C[C@]([C@@H](C1)C)(C(C)C)O)C(=O)CCCn1ncnc1
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)CCCn1cncn1
• InChI: InChI=1S/C14H24N4O2/c1-11(2)14(20)8-17(7-12(14)3)13(19)5-4-6-18-10-15-9-16-18/h9-12,20H,4-8H2,1-3H3/t12-,14-/m1/s1
• InChIKey: YCPYIWGLCXQPEH-TZMCWYRMSA-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]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: (3R*,4R*)-3-isopropyl-4-methyl-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.951929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26390293
• LogD (pH = 7.4): 0.26414508
• Log P: 0.2641483
• 摩尔折射率: 88.1992 cm^3
• 极化性: 29.480568 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.51
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5