(3S,4R)-4-methyl-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidine-3,4-diol

• ChemBase编号: 677682
• 分子式: C10H17N3O2S
• 平均质量: 243.32588
• 单一同位素质量: 243.1041478
• SMILES: c1(c(nns1)C)CN1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)Cc1snnc1C
• InChI: InChI=1S/C10H17N3O2S/c1-7-8(16-12-11-7)5-13-4-3-10(2,15)9(14)6-13/h9,14-15H,3-6H2,1-2H3/t9-,10+/m0/s1
• InChIKey: JVKONOGOWBBPAX-VHSXEESVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.479701
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8464955
• LogD (pH = 7.4): -0.47379822
• Log P: -0.3244686
• 摩尔折射率: 62.7339 cm^3
• 极化性: 24.016697 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 2
• Log P: -0.05
• LOG S: 0.08
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 2