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

• ChemBase编号: 716293
• 分子式: C12H21N3O2S
• 平均质量: 271.37904
• 单一同位素质量: 271.13544793
• SMILES: n1c(onc1CSC)CN1CC([C@](C1)(O)C)(C)C
• Canonical SMILES: CSCc1noc(n1)CN1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C12H21N3O2S/c1-11(2)7-15(8-12(11,3)16)5-10-13-9(6-18-4)14-17-10/h16H,5-8H2,1-4H3/t12-/m0/s1
• InChIKey: NASXNKBQOBVZGK-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.176977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12300495
• LogD (pH = 7.4): 1.307498
• Log P: 1.3952619
• 摩尔折射率: 73.9048 cm^3
• 极化性: 28.354414 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.36
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4