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

• ChemBase编号: 577056
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: c1(CC(=O)N2CC([C@](C2)(O)C)(C)C)c(onc1C)C
• Canonical SMILES: O=C(N1C[C@](C(C1)(C)C)(C)O)Cc1c(C)noc1C
• InChI: InChI=1S/C14H22N2O3/c1-9-11(10(2)19-15-9)6-12(17)16-7-13(3,4)14(5,18)8-16/h18H,6-8H2,1-5H3/t14-/m0/s1
• InChIKey: RUIQFRNFQUHKBP-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 14.158046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45718434
• LogD (pH = 7.4): 0.4572315
• Log P: 0.45723218
• 摩尔折射率: 72.4208 cm^3
• 极化性: 27.546783 Å^3

Provided by Chembridge

• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.71