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

• ChemBase编号: 659523
• 分子式: C12H19N3O2
• 平均质量: 237.29816
• 单一同位素质量: 237.14772686
• SMILES: c1(nnc(o1)CN1C[C@@]([C@@H](C1)C)(O)C)C1CC1
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C12H19N3O2/c1-8-5-15(7-12(8,2)16)6-10-13-14-11(17-10)9-3-4-9/h8-9,16H,3-7H2,1-2H3/t8-,12+/m1/s1
• InChIKey: FFZCWDCXWMPSJQ-PELKAZGASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[(5-cyclopropyl-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): -1.8282273
• LogD (pH = 7.4): -0.32896507
• Log P: -0.10989021
• 摩尔折射率: 64.6067 cm^3
• 极化性: 24.494207 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: 0.18
• LOG S: -0.08
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3