(3R,4R)-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 449195
• 分子式: C13H20N2O4
• 平均质量: 268.3089
• 单一同位素质量: 268.14230713
• SMILES: c1(c(c(on1)C)COC)C(=O)N1C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: COCc1c(C)onc1C(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C13H20N2O4/c1-8-5-15(7-13(8,3)17)12(16)11-10(6-18-4)9(2)19-14-11/h8,17H,5-7H2,1-4H3/t8-,13+/m1/s1
• InChIKey: YIRIOHHXIYJDRO-OQPBUACISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-{[4-(methoxymethyl)-5-methyl-3-isoxazolyl]carbonyl}-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.368727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11497209
• LogD (pH = 7.4): 0.11497206
• Log P: 0.11497211
• 摩尔折射率: 70.6301 cm^3
• 极化性: 26.329845 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: -1.6
• LOG S: -1.1
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3