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

• ChemBase编号: 465924
• 分子式: C13H18N2O4S
• 平均质量: 298.35802
• 单一同位素质量: 298.09872807
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)O)c(NC(=O)C)ccs1
• Canonical SMILES: CC(=O)Nc1ccsc1C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C13H18N2O4S/c1-8(16)14-9-3-6-20-11(9)12(18)15-5-4-13(2,19)10(17)7-15/h3,6,10,17,19H,4-5,7H2,1-2H3,(H,14,16)/t10-,13+/m0/s1
• InChIKey: KUUFGZHGLWNLMB-GXFFZTMASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.058318
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.019828558
• LogD (pH = 7.4): -0.01983752
• Log P: -0.019828439
• 摩尔折射率: 76.1423 cm^3
• 极化性: 28.412128 Å^3
• 极化表面积: 89.87 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: 3
• Log P: 0.12
• LOG S: -2.79
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 2