1-[(4aR,8aR)-6-[(2E)-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridin-1-yl]-2-(2,6-difluorophenyl)ethan-1-one

• ChemBase ID: 650324
• Molecular Formular: C25H28F2N2O
• Molecular Mass: 410.4994264
• Monoisotopic Mass: 410.21696997
• SMILES: N1(C(=O)Cc2c(F)cccc2F)[C@H]2[C@@H](CN(CC2)C/C=C/c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@H]1CCN(C2)C/C=C/c1ccccc1)Cc1c(F)cccc1F
• InChI: InChI=1S/C25H28F2N2O/c26-22-11-4-12-23(27)21(22)17-25(30)29-15-6-10-20-18-28(16-13-24(20)29)14-5-9-19-7-2-1-3-8-19/h1-5,7-9,11-12,20,24H,6,10,13-18H2/b9-5+/t20-,24-/m1/s1
• InChIKey: WVTFOHQAOYNBKU-HVDCWWCASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-6-[(2E)-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridin-1-yl]-2-(2,6-difluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-6-[(2E)-3-phenylprop-2-en-1-yl]-octahydro-1,6-naphthyridin-1-yl]-2-(2,6-difluorophenyl)ethanone
• Synonyms: (4aR*,8aR*)-1-[(2,6-difluorophenyl)acetyl]-6-[(2E)-3-phenyl-2-propen-1-yl]decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3897401
• LogD (pH = 7.4): 3.1194694
• Log P: 4.348362
• Molar Refractivity: 117.0821 cm^3
• Polarizability: 44.270905 Å^3
• Polar Surface Area: 23.55 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: 4.27
• LOG S: -5.4
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5