(3R,4R)-1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 615691
• 分子式: C13H20N2O3
• 平均质量: 252.3095
• 单一同位素质量: 252.14739251
• SMILES: c1(C(=O)N2C[C@@]([C@@H](C2)C)(O)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1C[C@H]([C@@](C1)(C)O)C)C
• InChI: InChI=1S/C13H20N2O3/c1-5-10-14-9(3)11(18-10)12(16)15-6-8(2)13(4,17)7-15/h8,17H,5-7H2,1-4H3/t8-,13+/m1/s1
• InChIKey: VBZWGDCMNNFVOI-OQPBUACISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.368702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10610089
• LogD (pH = 7.4): 0.10610152
• Log P: 0.10610158
• 摩尔折射率: 67.0893 cm^3
• 极化性: 25.51942 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: -1.09
• LOG S: -1.42
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2