(3R,4R)-4-ethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]piperidine-3,4-diol

• ChemBase编号: 578514
• 分子式: C13H21N3O3S
• 平均质量: 299.38914
• 单一同位素质量: 299.13036255
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)c(nc(s1)NC)C
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1sc(nc1C)NC
• InChI: InChI=1S/C13H21N3O3S/c1-4-13(19)5-6-16(7-9(13)17)11(18)10-8(2)15-12(14-3)20-10/h9,17,19H,4-7H2,1-3H3,(H,14,15)/t9-,13-/m1/s1
• InChIKey: VYUXEPLSSWFXNF-NOZJJQNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.380001
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.21845612
• LogD (pH = 7.4): -0.21827011
• Log P: -0.21826728
• 摩尔折射率: 78.1645 cm^3
• 极化性: 29.202877 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.83
• LOG S: -1.99
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 3