1-{5-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 364192
• 分子式: C13H17NO4S
• 平均质量: 283.34338
• 单一同位素质量: 283.08782903
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C13H17NO4S/c1-8(15)9-3-4-10(19-9)12(17)14-6-5-13(2,18)11(16)7-14/h3-4,11,16,18H,5-7H2,1-2H3/t11-,13+/m0/s1
• InChIKey: NBBGQVHNCVLLPJ-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 13.44066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21745189
• LogD (pH = 7.4): -0.21745226
• Log P: -0.21745187
• 摩尔折射率: 71.4662 cm^3
• 极化性: 27.25771 Å^3
• 极化表面积: 77.84 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: -0.23
• LOG S: -1.07
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 2