(4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-[(2,3,4-trimethoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 787046
• Molecular Formular: C26H33FN2O4
• Molecular Mass: 456.5496232
• Monoisotopic Mass: 456.24243577
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(c(c(cc3)OC)OC)OC)CC2)CCC1=O)CCc1cc(F)ccc1
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2CCc1cccc(c1)F
• InChI: InChI=1S/C26H33FN2O4/c1-31-23-9-7-20(25(32-2)26(23)33-3)17-28-13-12-22-19(16-28)8-10-24(30)29(22)14-11-18-5-4-6-21(27)15-18/h4-7,9,15,19,22H,8,10-14,16-17H2,1-3H3/t19-,22+/m1/s1
• InChIKey: KZHFWGINBGVPSS-KNQAVFIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-[(2,3,4-trimethoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-[(2,3,4-trimethoxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-[2-(3-fluorophenyl)ethyl]-6-(2,3,4-trimethoxybenzyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.67054886
• LogD (pH = 7.4): 2.4329095
• Log P: 3.1227303
• Molar Refractivity: 125.9367 cm^3
• Polarizability: 48.67342 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.14
• LOG S: -3.15
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5