(3R,4R)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 490195
• 分子式: C11H17N3O2
• 平均质量: 223.27158
• 单一同位素质量: 223.1320768
• SMILES: n1c(N2C[C@@]([C@@H](C2)C)(O)C)noc1C1CC1
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)c1noc(n1)C1CC1
• InChI: InChI=1S/C11H17N3O2/c1-7-5-14(6-11(7,2)15)10-12-9(16-13-10)8-3-4-8/h7-8,15H,3-6H2,1-2H3/t7-,11+/m1/s1
• InChIKey: HIPQESFVPAGTJM-HQJQHLMTSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• 摩尔折射率: 60.8021 cm^3
• 极化性: 22.289646 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.368899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3589615
• LogD (pH = 7.4): 1.3589624
• Log P: 1.3589625

Provided by Chembridge

• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: -0.8
• LOG S: -0.15