1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 647123
• 分子式: C13H20N2O3
• 平均质量: 252.3095
• 单一同位素质量: 252.14739251
• SMILES: N1(C(=O)Cc2onc(c2)C)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: Cc1noc(c1)CC(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C13H20N2O3/c1-9-5-10(18-14-9)6-11(16)15-7-12(2,3)13(4,17)8-15/h5,17H,6-8H2,1-4H3/t13-/m0/s1
• InChIKey: CUDHMNUOAQPCDV-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: (3R)-3,4,4-trimethyl-1-[(3-methyl-5-isoxazolyl)acetyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.158044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17766717
• LogD (pH = 7.4): 0.17767185
• Log P: 0.17767198
• 摩尔折射率: 67.1486 cm^3
• 极化性: 25.790289 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.52
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2