(4aS,8aS)-2-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 583546
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: [C@@]12([C@H](CN(Cc3c(OCCCn4cncc4)cccc3)CC1)CNCC2)O
• Canonical SMILES: O[C@@]12CCNC[C@H]2CN(CC1)Cc1ccccc1OCCCn1cncc1
• InChI: InChI=1S/C21H30N4O2/c26-21-6-8-22-14-19(21)16-25(11-7-21)15-18-4-1-2-5-20(18)27-13-3-10-24-12-9-23-17-24/h1-2,4-5,9,12,17,19,22,26H,3,6-8,10-11,13-16H2/t19-,21-/m0/s1
• InChIKey: GOOFHNKMLGHWET-FPOVZHCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-({2-[3-(imidazol-1-yl)propoxy]phenyl}methyl)-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-{2-[3-(1H-imidazol-1-yl)propoxy]benzyl}octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.39121
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.806852
• LogD (pH = 7.4): -2.1235335
• Log P: 0.48354375
• Molar Refractivity: 106.7965 cm^3
• Polarizability: 41.643173 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.71
• LOG S: -1.5
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 7