7-{2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-oxoethoxy}-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 693513
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCC(=O)N1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)COc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C18H21NO6/c1-10-7-17(23)25-18-11(2)15(4-3-12(10)18)24-9-16(22)19-6-5-13(20)14(21)8-19/h3-4,7,13-14,20-21H,5-6,8-9H2,1-2H3/t13-,14-/m0/s1
• InChIKey: OVGZAGZSICGNGT-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-oxoethoxy}-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-{2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-oxoethoxy}-4,8-dimethylchromen-2-one
• Synonyms: 7-{2-[(3S*,4S*)-3,4-dihydroxypiperidin-1-yl]-2-oxoethoxy}-4,8-dimethyl-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645769
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.18466207
• LogD (pH = 7.4): 0.18466184
• Log P: 0.18466209
• Molar Refractivity: 89.8566 cm^3
• Polarizability: 34.666553 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.54
• LOG S: -2.19
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 3