7-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2H-chromen-2-one

• ChemBase ID: 562382
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: o1c2c(ccc1=O)ccc(c2)OC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=c1ccc2c(o1)cc(cc2)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H23NO3/c21-19-9-7-14-6-8-16(12-18(14)23-19)22-13-15-4-3-11-20-10-2-1-5-17(15)20/h6-9,12,15,17H,1-5,10-11,13H2/t15-,17+/m0/s1
• InChIKey: AUAUDQULEGIMDY-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2H-chromen-2-one
• IUPAC Traditional name: 7-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]chromen-2-one
• Synonyms: 7-[(1R,9aR)-octahydro-2H-quinolizin-1-ylmethoxy]-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3086313
• LogD (pH = 7.4): 1.0104313
• Log P: 3.0647852
• Molar Refractivity: 89.9943 cm^3
• Polarizability: 34.85702 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.68
• LOG S: -3.62
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 3