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

• ChemBase ID: 855201
• Molecular Formular: C18H29NO4S
• Molecular Mass: 355.49216
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-4-ethylpiperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-4-ethylpiperidine-3,4-diol
• Synonyms: (3R*,4R*)-1-{4-[(butylthio)methyl]-5-methyl-2-furoyl}-4-ethylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.381476
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.05306
• LogD (pH = 7.4): 2.0530596
• Log P: 2.05306
• Molar Refractivity: 97.8723 cm^3
• Polarizability: 37.49468 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 2.72
• LOG S: -4.12