(3S,4R)-1-(5-chlorofuran-2-carbonyl)-4-methylpiperidine-3,4-diol

• ChemBase ID: 403129
• Molecular Formular: C11H14ClNO4
• Molecular Mass: 259.68616
• Monoisotopic Mass: 259.06113561
• SMILES: N1(C(=O)c2oc(cc2)Cl)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Clc1ccc(o1)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C11H14ClNO4/c1-11(16)4-5-13(6-8(11)14)10(15)7-2-3-9(12)17-7/h2-3,8,14,16H,4-6H2,1H3/t8-,11+/m0/s1
• InChIKey: YMMIRALRWPKDSM-GZMMTYOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(5-chlorofuran-2-carbonyl)-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4R)-1-(5-chlorofuran-2-carbonyl)-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4R*)-1-(5-chloro-2-furoyl)-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466018
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4411182
• LogD (pH = 7.4): -0.44111857
• Log P: -0.4411182
• Molar Refractivity: 61.5862 cm^3
• Polarizability: 23.72737 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.74
• LOG S: -1.73
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 1