(3S,4R)-4-methyl-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine-3,4-diol

• ChemBase编号: 652235
• 分子式: C13H19NO4S
• 平均质量: 285.35926
• 单一同位素质量: 285.10347909
• SMILES: N1(C(=O)c2oc(cc2)CSC)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C13H19NO4S/c1-13(17)5-6-14(7-11(13)15)12(16)10-4-3-9(18-10)8-19-2/h3-4,11,15,17H,5-8H2,1-2H3/t11-,13+/m0/s1
• InChIKey: WJYLVCXMQIVYMB-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-{5-[(methylthio)methyl]-2-furoyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.12505104
• LogD (pH = 7.4): -0.12505141
• Log P: -0.12505104
• 摩尔折射率: 74.3073 cm^3
• 极化性: 28.407166 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 0.13
• LOG S: -1.39
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3