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

• ChemBase ID: 324616
• Molecular Formular: C23H29FN2O3
• Molecular Mass: 400.4863632
• Monoisotopic Mass: 400.21622102
• SMILES: N1(C(=O)C2CCOCC2)C[C@@H]2[C@@H](N(C(=O)/C=C/c3cc(F)ccc3)CCC2)CC1
• Canonical SMILES: Fc1cccc(c1)/C=C/C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)C1CCOCC1
• InChI: InChI=1S/C23H29FN2O3/c24-20-5-1-3-17(15-20)6-7-22(27)26-11-2-4-19-16-25(12-8-21(19)26)23(28)18-9-13-29-14-10-18/h1,3,5-7,15,18-19,21H,2,4,8-14,16H2/b7-6+/t19-,21+/m1/s1
• InChIKey: UGKCUNPHWBQWDC-BOXUBARPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[(4aR,8aS)-6-(oxane-4-carbonyl)-decahydro-1,6-naphthyridin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[(4aR,8aS)-6-(oxane-4-carbonyl)-octahydro-1,6-naphthyridin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
• Synonyms: (4aR*,8aS*)-1-[(2E)-3-(3-fluorophenyl)-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): 2.0442607
• LogD (pH = 7.4): 2.0442634
• Log P: 2.0442634
• Molar Refractivity: 110.6507 cm^3
• Polarizability: 42.064354 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: 1.33
• LOG S: -3.96
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3