(3S,4R)-4-methyl-1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}piperidine-3,4-diol

• ChemBase编号: 350592
• 分子式: C11H19N3O2S
• 平均质量: 257.35246
• 单一同位素质量: 257.11979786
• SMILES: n1c(scc1CN1C[C@@H]([C@@](CC1)(O)C)O)NC
• Canonical SMILES: CNc1scc(n1)CN1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C11H19N3O2S/c1-11(16)3-4-14(6-9(11)15)5-8-7-17-10(12-2)13-8/h7,9,15-16H,3-6H2,1-2H3,(H,12,13)/t9-,11+/m0/s1
• InChIKey: TUFITVWBPCLMSV-GXSJLCMTSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3
• Log P: -0.73
• LOG S: 0.55

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.479402
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5057728
• LogD (pH = 7.4): -0.3590101
• Log P: -0.27972305
• 摩尔折射率: 68.4136 cm^3
• 极化性: 26.053495 Å^3
• 极化表面积: 68.62 Å^2