N-{5-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1,3-thiazol-2-yl}acetamide

• ChemBase编号: 435572
• 分子式: C12H17N3O4S
• 平均质量: 299.34608
• 单一同位素质量: 299.09397704
• SMILES: c1(C(=O)N2C[C@@H]([C@](CC2)(O)C)O)sc(nc1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ncc(s1)C(=O)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C12H17N3O4S/c1-7(16)14-11-13-5-8(20-11)10(18)15-4-3-12(2,19)9(17)6-15/h5,9,17,19H,3-4,6H2,1-2H3,(H,13,14,16)/t9-,12-/m0/s1
• InChIKey: TVTDMZSRDOCETI-CABZTGNLSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1,3-thiazol-2-yl}acetamide
• IUPAC传统名: N-{5-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1,3-thiazol-2-yl}acetamide
• 别名: N-(5-{[(3S*,4S*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}-1,3-thiazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.702513
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1072302
• LogD (pH = 7.4): -1.1074332
• Log P: -1.1072276
• 摩尔折射率: 73.7182 cm^3
• 极化性: 27.613659 Å^3
• 极化表面积: 102.76 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: 3
• Log P: -1.64
• LOG S: -1.29
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 2