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

• ChemBase ID: 713270
• Molecular Formular: C24H25F3N2O3
• Molecular Mass: 446.4621096
• Monoisotopic Mass: 446.18172733
• SMILES: N1(C(=O)Cc2c(c(c(cc2)F)F)F)[C@@H]2[C@@H](CN(C(=O)COc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)Cc1ccc(c(c1F)F)F)COc1ccccc1
• InChI: InChI=1S/C24H25F3N2O3/c25-19-9-8-16(23(26)24(19)27)13-21(30)29-11-4-5-17-14-28(12-10-20(17)29)22(31)15-32-18-6-2-1-3-7-18/h1-3,6-9,17,20H,4-5,10-15H2/t17-,20+/m1/s1
• InChIKey: JMIASHLTGHPPFE-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.583088
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9004726
• LogD (pH = 7.4): 2.9004729
• Log P: 2.9004729
• Molar Refractivity: 112.6006 cm^3
• Polarizability: 42.76864 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.98
• LOG S: -4.46
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5