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

• ChemBase编号: 588566
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: N1(C(=O)CCn2ncnc2)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: O=C(N1C[C@](C(C1)(C)C)(C)O)CCn1ncnc1
• InChI: InChI=1S/C12H20N4O2/c1-11(2)6-15(7-12(11,3)18)10(17)4-5-16-9-13-8-14-16/h8-9,18H,4-7H2,1-3H3/t12-/m0/s1
• InChIKey: VKAGOKDXMIYQQZ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: (3R)-3,4,4-trimethyl-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.158061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41989967
• LogD (pH = 7.4): -0.41965967
• Log P: -0.41965654
• 摩尔折射率: 78.7915 cm^3
• 极化性: 25.815224 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: -0.6
• LOG S: -1.84
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3