[(4aS,8aR)-6-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 643144
• Molecular Formular: C17H22F4N2O
• Molecular Mass: 346.3629928
• Monoisotopic Mass: 346.16682621
• SMILES: c1(C(F)(F)F)c(ccc(c1)CN1C[C@@]2([C@H](NCCC2)CC1)CO)F
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C17H22F4N2O/c18-14-3-2-12(8-13(14)17(19,20)21)9-23-7-4-15-16(10-23,11-24)5-1-6-22-15/h2-3,8,15,22,24H,1,4-7,9-11H2/t15-,16-/m1/s1
• InChIKey: MDWOWHFREKXRTL-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4aS,8aR)-6-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC Traditional name: [(4aS,8aR)-6-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-octahydro-1,6-naphthyridin-4a-yl]methanol
• Synonyms: [(4aS*,8aR*)-6-[4-fluoro-3-(trifluoromethyl)benzyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023994
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3315955
• LogD (pH = 7.4): -0.24470234
• Log P: 2.240891
• Molar Refractivity: 84.3506 cm^3
• Polarizability: 31.734371 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.16
• LOG S: -2.56
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3