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

• ChemBase ID: 698643
• Molecular Formular: C19H19NO7
• Molecular Mass: 373.35666
• Monoisotopic Mass: 373.11615195
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)cc(=O)c(co1)OC
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H19NO7/c1-24-18-9-25-17(7-13(18)21)19(23)20-5-4-12(14(22)8-20)11-2-3-15-16(6-11)27-10-26-15/h2-3,6-7,9,12,14,22H,4-5,8,10H2,1H3/t12-,14+/m0/s1
• InChIKey: ZUWSCTXKTWHOFD-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467629
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.62269115
• LogD (pH = 7.4): 0.6226914
• Log P: 0.6226914
• Molar Refractivity: 95.412 cm^3
• Polarizability: 36.34472 Å^3
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.2
• LOG S: -1.75
• Polar Surface Area: 98.44 Å^2
• Rotatable Bonds: 3