(2E)-1-[(4aR,8aS)-6-(oxane-4-carbonyl)-decahydro-1,6-naphthyridin-1-yl]-3-(2,4-difluorophenyl)prop-2-en-1-one

• ChemBase ID: 627578
• Molecular Formular: C23H28F2N2O3
• Molecular Mass: 418.4768264
• Monoisotopic Mass: 418.20679921
• SMILES: N1(C(=O)C2CCOCC2)C[C@@H]2[C@@H](N(C(=O)/C=C/c3c(cc(cc3)F)F)CCC2)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)/C=C/C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)C1CCOCC1
• InChI: InChI=1S/C23H28F2N2O3/c24-19-5-3-16(20(25)14-19)4-6-22(28)27-10-1-2-18-15-26(11-7-21(18)27)23(29)17-8-12-30-13-9-17/h3-6,14,17-18,21H,1-2,7-13,15H2/b6-4+/t18-,21+/m1/s1
• InChIKey: QOSWMUJQCKBBRZ-MQAJFRSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[(4aR,8aS)-6-(oxane-4-carbonyl)-decahydro-1,6-naphthyridin-1-yl]-3-(2,4-difluorophenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[(4aR,8aS)-6-(oxane-4-carbonyl)-octahydro-1,6-naphthyridin-1-yl]-3-(2,4-difluorophenyl)prop-2-en-1-one
• Synonyms: (4aR*,8aS*)-1-[(2E)-3-(2,4-difluorophenyl)-2-propenoyl]-6-(tetrahydro-2H-pyran-4-ylcarbonyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1869626
• LogD (pH = 7.4): 2.1869652
• Log P: 2.1869652
• Molar Refractivity: 110.8671 cm^3
• Polarizability: 41.78336 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.47
• LOG S: -4.24
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3