(4aS,8aS)-2-{[4-(benzyloxy)-2-methoxyphenyl]methyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 866249
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: [C@@]12([C@H](CN(Cc3c(cc(OCc4ccccc4)cc3)OC)CC1)CNCC2)O
• Canonical SMILES: COc1cc(ccc1CN1CC[C@@]2([C@H](C1)CNCC2)O)OCc1ccccc1
• InChI: InChI=1S/C23H30N2O3/c1-27-22-13-21(28-17-18-5-3-2-4-6-18)8-7-19(22)15-25-12-10-23(26)9-11-24-14-20(23)16-25/h2-8,13,20,24,26H,9-12,14-17H2,1H3/t20-,23-/m0/s1
• InChIKey: ICABMKDQUSJDND-REWPJTCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-{[4-(benzyloxy)-2-methoxyphenyl]methyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-{[4-(benzyloxy)-2-methoxyphenyl]methyl}-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[4-(benzyloxy)-2-methoxybenzyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.391209
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3990157
• LogD (pH = 7.4): -0.3758314
• Log P: 2.083459
• Molar Refractivity: 111.0664 cm^3
• Polarizability: 43.746075 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.25
• LOG S: -2.9
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 6