5-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-4,6-dimethyl-2H-pyran-2-one

• ChemBase ID: 583849
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)c(oc(=O)cc1C)C
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21NO6/c1-11-7-18(23)27-12(2)19(11)20(24)21-6-5-14(15(22)9-21)13-3-4-16-17(8-13)26-10-25-16/h3-4,7-8,14-15,22H,5-6,9-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: BNRPQJOJZOAHCT-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-4,6-dimethyl-2H-pyran-2-one
• IUPAC Traditional name: 5-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-4,6-dimethylpyran-2-one
• Synonyms: 5-{[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]carbonyl}-4,6-dimethyl-2H-pyran-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4677305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1643909
• LogD (pH = 7.4): 1.1643926
• Log P: 1.1643927
• Molar Refractivity: 97.6484 cm^3
• Polarizability: 37.441475 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.04
• LOG S: -2.8
• Polar Surface Area: 89.21 Å^2
• Rotatable Bonds: 2