(3S,4R)-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 692331
• 分子式: C13H20N2O3S
• 平均质量: 284.3745
• 单一同位素质量: 284.11946351
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)O)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CC[C@@]([C@H](C1)O)(C)O)C
• InChI: InChI=1S/C13H20N2O3S/c1-4-9-11(19-8(2)14-9)12(17)15-6-5-13(3,18)10(16)7-15/h10,16,18H,4-7H2,1-3H3/t10-,13+/m0/s1
• InChIKey: XCUBKDAVNVBYKU-GXFFZTMASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07429381
• LogD (pH = 7.4): -0.07421857
• Log P: -0.07421723
• 摩尔折射率: 73.041 cm^3
• 极化性: 27.968983 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.32
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2