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

• ChemBase编号: 643715
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: n1c(onc1CSC)CN1C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: CSCc1noc(n1)CN1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C14H23N3O2S/c1-10-6-17(9-14(10,18)11-4-3-5-11)7-13-15-12(8-20-2)16-19-13/h10-11,18H,3-9H2,1-2H3/t10-,14+/m1/s1
• InChIKey: RTKUHKYBVPIZHO-YGRLFVJLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.953404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1567453
• LogD (pH = 7.4): 1.4115949
• Log P: 1.6844012
• 摩尔折射率: 81.3563 cm^3
• 极化性: 31.304972 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -1.88
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5