(4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 322616
• Molecular Formular: C26H31FN2O2
• Molecular Mass: 422.5349432
• Monoisotopic Mass: 422.23695646
• SMILES: N1([C@@H]2[C@@H](CN(CC2)C/C=C/c2c(OC)cccc2)CCC1=O)CCc1c(F)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CC[C@H]2[C@@H](C1)CCC(=O)N2CCc1ccccc1F
• InChI: InChI=1S/C26H31FN2O2/c1-31-25-11-5-3-8-21(25)9-6-16-28-17-15-24-22(19-28)12-13-26(30)29(24)18-14-20-7-2-4-10-23(20)27/h2-11,22,24H,12-19H2,1H3/b9-6+/t22-,24+/m1/s1
• InChIKey: IQUOFMUJAHJAHA-CSPIVVFSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-[2-(2-fluorophenyl)ethyl]-6-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-[2-(2-fluorophenyl)ethyl]-6-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.320281
• LogD (pH = 7.4): 3.0913959
• Log P: 4.0479884
• Molar Refractivity: 123.3289 cm^3
• Polarizability: 47.139954 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.36
• LOG S: -4.12
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6