1-[(4aR,8aS)-1-[2-(2,3,4-trifluorophenyl)acetyl]-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one

• ChemBase ID: 398395
• Molecular Formular: C25H27F3N2O3
• Molecular Mass: 460.4886896
• Monoisotopic Mass: 460.19737739
• SMILES: N1(C(=O)Cc2c(c(c(cc2)F)F)F)[C@@H]2[C@@H](CN(C(=O)CCOc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)Cc1ccc(c(c1F)F)F)CCOc1ccccc1
• InChI: InChI=1S/C25H27F3N2O3/c26-20-9-8-17(24(27)25(20)28)15-23(32)30-12-4-5-18-16-29(13-10-21(18)30)22(31)11-14-33-19-6-2-1-3-7-19/h1-3,6-9,18,21H,4-5,10-16H2/t18-,21+/m1/s1
• InChIKey: XKVZMIITBRMPPC-NQIIRXRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-1-[2-(2,3,4-trifluorophenyl)acetyl]-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-1-[2-(2,3,4-trifluorophenyl)acetyl]-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• Synonyms: (4aR*,8aS*)-6-(3-phenoxypropanoyl)-1-[(2,3,4-trifluorophenyl)acetyl]decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1374853
• LogD (pH = 7.4): 3.1374855
• Log P: 3.1374855
• Molar Refractivity: 117.3 cm^3
• Polarizability: 44.59437 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: 3.25
• LOG S: -5.1
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6