(3R,4R)-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 342716
• 分子式: C11H19N3O3
• 平均质量: 241.28686
• 单一同位素质量: 241.14264148
• SMILES: n1c(noc1COC)CN1C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: COCc1onc(n1)CN1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C11H19N3O3/c1-8-4-14(7-11(8,2)15)5-9-12-10(6-16-3)17-13-9/h8,15H,4-7H2,1-3H3/t8-,11+/m1/s1
• InChIKey: PZHKXSPIVSELAO-KCJUWKMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8240434
• LogD (pH = 7.4): 0.042443957
• Log P: 0.079191886
• 摩尔折射率: 63.5351 cm^3
• 极化性: 24.183258 Å^3
• 极化表面积: 71.62 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: 6
• 质子供体: 1
• Log P: 0.05
• LOG S: 0.01
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 4