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

• ChemBase ID: 539054
• Molecular Formular: C26H29FN2O3
• Molecular Mass: 436.5184632
• Monoisotopic Mass: 436.21622102
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)CCOc3ccccc3)CC2)CCC1)C(=O)/C=C/c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)/C=C/C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C26H29FN2O3/c27-22-8-4-6-20(18-22)11-12-26(31)29-15-5-7-21-19-28(16-13-24(21)29)25(30)14-17-32-23-9-2-1-3-10-23/h1-4,6,8-12,18,21,24H,5,7,13-17,19H2/b12-11+/t21-,24+/m1/s1
• InChIKey: AHFYQJLRLHKQCQ-RAMPRORUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[(4aR,8aS)-6-(3-phenoxypropanoyl)-decahydro-1,6-naphthyridin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[(4aR,8aS)-6-(3-phenoxypropanoyl)-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-(3-phenoxypropanoyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3771725
• LogD (pH = 7.4): 3.377174
• Log P: 3.377174
• Molar Refractivity: 122.5615 cm^3
• Polarizability: 46.827763 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.16
• LOG S: -5.56
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6