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

• ChemBase编号: 534363
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: c1(c(c(on1)C)COC)C(=O)N1C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: COCc1c(C)onc1C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C16H24N2O4/c1-10-7-18(9-16(10,20)12-5-4-6-12)15(19)14-13(8-21-3)11(2)22-17-14/h10,12,20H,4-9H2,1-3H3/t10-,16+/m1/s1
• InChIKey: JTSHJKKJKCLRTQ-HWPZZCPQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9833101
• LogD (pH = 7.4): 0.98331
• Log P: 0.9833101
• 摩尔折射率: 82.4245 cm^3
• 极化性: 31.099916 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.19
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4