(4aS,8aS)-2-[3-(1H-imidazol-1-yl)propyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 566669
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: [C@@]12([C@H](CN(CC1)CCCn1cncc1)CNCC2)O
• Canonical SMILES: O[C@@]12CCNC[C@H]2CN(CC1)CCCn1cncc1
• InChI: InChI=1S/C14H24N4O/c19-14-2-4-15-10-13(14)11-17(8-3-14)6-1-7-18-9-5-16-12-18/h5,9,12-13,15,19H,1-4,6-8,10-11H2/t13-,14-/m0/s1
• InChIKey: UQPZIXCOPIQHCY-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.391259
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.957815
• LogD (pH = 7.4): -4.2742944
• Log P: -1.083258
• Molar Refractivity: 75.7207 cm^3
• Polarizability: 29.533287 Å^3
• Polar Surface Area: 53.32 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: -0.79
• LOG S: 0.55
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 4