(3R,4R)-1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-4-ethylpiperidine-3,4-diol

• ChemBase编号: 855201
• 分子式: C18H29NO4S
• 平均质量: 355.49216
• 单一同位素质量: 355.18172941
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)oc(c(c1)CSCCCC)C
• Canonical SMILES: CCCCSCc1cc(oc1C)C(=O)N1CC[C@]([C@@H](C1)O)(O)CC
• InChI: InChI=1S/C18H29NO4S/c1-4-6-9-24-12-14-10-15(23-13(14)3)17(21)19-8-7-18(22,5-2)16(20)11-19/h10,16,20,22H,4-9,11-12H2,1-3H3/t16-,18-/m1/s1
• InChIKey: USBGMQOOGATXMR-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-{4-[(butylthio)methyl]-5-methyl-2-furoyl}-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.381476
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.05306
• LogD (pH = 7.4): 2.0530596
• Log P: 2.05306
• 摩尔折射率: 97.8723 cm^3
• 极化性: 37.49468 Å^3

Provided by Chembridge

• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.12