[(4aS,8aR)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 651952
• Molecular Formular: C17H24F2N2O2
• Molecular Mass: 326.3814664
• Monoisotopic Mass: 326.18058446
• SMILES: c1(c(c(ccc1OC)F)F)CN1C[C@@]2([C@H](NCCC2)CC1)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C17H24F2N2O2/c1-23-14-4-3-13(18)16(19)12(14)9-21-8-5-15-17(10-21,11-22)6-2-7-20-15/h3-4,15,20,22H,2,5-11H2,1H3/t15-,17-/m1/s1
• InChIKey: XGCRLXZIPGSDRG-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4aS,8aR)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC Traditional name: [(4aS,8aR)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-octahydro-1,6-naphthyridin-4a-yl]methanol
• Synonyms: [(4aS*,8aR*)-6-(2,3-difluoro-6-methoxybenzyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023994
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.104876
• LogD (pH = 7.4): -1.134121
• Log P: 1.3480731
• Molar Refractivity: 85.0565 cm^3
• Polarizability: 32.83828 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.57
• LOG S: -1.91
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 4