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

• ChemBase编号: 398498
• 分子式: C11H17N3O2
• 平均质量: 223.27158
• 单一同位素质量: 223.1320768
• SMILES: c1(nc(on1)C)N1C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: Cc1onc(n1)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C11H17N3O2/c1-7-5-14(10-12-8(2)16-13-10)6-11(7,15)9-3-4-9/h7,9,15H,3-6H2,1-2H3/t7-,11+/m1/s1
• InChIKey: YRDZMSUMRRVJSR-HQJQHLMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0029341
• LogD (pH = 7.4): 1.0029354
• Log P: 1.0029355
• 摩尔折射率: 60.5963 cm^3
• 极化性: 22.290201 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -0.48
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 2