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

• ChemBase编号: 646132
• 分子式: C12H21N3O2
• 平均质量: 239.31404
• 单一同位素质量: 239.16337693
• SMILES: n1c(oc(n1)CN1C[C@@]([C@@H](C1)C)(O)C)C(C)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)Cc1nnc(o1)C(C)C
• InChI: InChI=1S/C12H21N3O2/c1-8(2)11-14-13-10(17-11)6-15-5-9(3)12(4,16)7-15/h8-9,16H,5-7H2,1-4H3/t9-,12+/m1/s1
• InChIKey: WTHNNTODASTVKE-SKDRFNHKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.367323
• LogD (pH = 7.4): 0.13360035
• Log P: 0.3538357
• 摩尔折射率: 66.4089 cm^3
• 极化性: 25.21162 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -0.87
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3