(3S,4S)-4-methyl-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]piperidine-3,4-diol

• ChemBase ID: 686528
• Molecular Formular: C15H23NO4
• Molecular Mass: 281.34742
• Monoisotopic Mass: 281.16270822
• SMILES: c1(C(=O)N2C[C@@H]([C@](CC2)(O)C)O)cc(oc1C)C(C)C
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C15H23NO4/c1-9(2)12-7-11(10(3)20-12)14(18)16-6-5-15(4,19)13(17)8-16/h7,9,13,17,19H,5-6,8H2,1-4H3/t13-,15-/m0/s1
• InChIKey: BIAZFWDJAZIVCE-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-methyl-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-(5-isopropyl-2-methylfuran-3-carbonyl)-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-(5-isopropyl-2-methyl-3-furoyl)-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466088
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6064431
• LogD (pH = 7.4): 0.6064428
• Log P: 0.6064432
• Molar Refractivity: 76.1978 cm^3
• Polarizability: 28.853336 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.42
• LOG S: -2.46
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2