(3R,4R)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 690064
• 分子式: C14H25N3O3
• 平均质量: 283.3666
• 单一同位素质量: 283.18959168
• SMILES: n1c(onc1CCOC)CN1C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: COCCc1noc(n1)CN1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C14H25N3O3/c1-10(2)14(18)9-17(7-11(14)3)8-13-15-12(16-20-13)5-6-19-4/h10-11,18H,5-9H2,1-4H3/t11-,14-/m1/s1
• InChIKey: SLEYQXUVMXJBGX-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-isopropyl-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-isopropyl-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.970862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9831317
• LogD (pH = 7.4): 0.7084607
• Log P: 1.1440818
• 摩尔折射率: 77.2301 cm^3
• 极化性: 29.601131 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.2
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 6