(3S,4R)-4-methyl-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3,4-diol

• ChemBase编号: 691580
• 分子式: C11H19N3O3S
• 平均质量: 273.35186
• 单一同位素质量: 273.11471248
• SMILES: n1c(onc1CSC)CN1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: CSCc1noc(n1)CN1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C11H19N3O3S/c1-11(16)3-4-14(5-8(11)15)6-10-12-9(7-18-2)13-17-10/h8,15-16H,3-7H2,1-2H3/t8-,11+/m0/s1
• InChIKey: SLKFCEAQDYTLQF-GZMMTYOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4795885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8743436
• LogD (pH = 7.4): -0.26937616
• Log P: -0.25227067
• 摩尔折射率: 71.108 cm^3
• 极化性: 27.182209 Å^3
• 极化表面积: 82.62 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: 6
• 质子供体: 2
• Log P: -0.06
• LOG S: -0.14
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4