(3R,4R)-4-ethyl-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]piperidine-3,4-diol

• ChemBase编号: 453838
• 分子式: C14H21NO3S2
• 平均质量: 315.45144
• 单一同位素质量: 315.09628554
• SMILES: N1(C(=O)c2sc(cc2)SCC)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1CC[C@]([C@@H](C1)O)(O)CC
• InChI: InChI=1S/C14H21NO3S2/c1-3-14(18)7-8-15(9-11(14)16)13(17)10-5-6-12(20-10)19-4-2/h5-6,11,16,18H,3-4,7-9H2,1-2H3/t11-,14-/m1/s1
• InChIKey: XKVXFJPCEMISTB-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-{[5-(ethylthio)-2-thienyl]carbonyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381514
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6622267
• LogD (pH = 7.4): 1.6622262
• Log P: 1.6622267
• 摩尔折射率: 82.5199 cm^3
• 极化性: 32.026226 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.26
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4