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

• ChemBase ID: 340956
• Molecular Formular: C25H26F2N2O2
• Molecular Mass: 424.4829464
• Monoisotopic Mass: 424.19623452
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)/C=C/c3cc(F)ccc3)CC2)CCC1=O)CCc1c(F)cccc1
• Canonical SMILES: Fc1cccc(c1)/C=C/C(=O)N1CC[C@H]2[C@@H](C1)CCC(=O)N2CCc1ccccc1F
• InChI: InChI=1S/C25H26F2N2O2/c26-21-6-3-4-18(16-21)8-10-24(30)28-14-13-23-20(17-28)9-11-25(31)29(23)15-12-19-5-1-2-7-22(19)27/h1-8,10,16,20,23H,9,11-15,17H2/b10-8+/t20-,23+/m1/s1
• InChIKey: RNAOSSRAIYRJBR-VVJVDFIWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6002982
• LogD (pH = 7.4): 3.6002994
• Log P: 3.6002994
• Molar Refractivity: 116.8383 cm^3
• Polarizability: 43.97989 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.75
• LOG S: -5.24
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5