(4aS,8aS)-2-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 634555
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: c1(nn[nH]n1)c1ccc(CN2C[C@H]3[C@@](CC2)(CCNC3)O)cc1
• Canonical SMILES: O[C@@]12CCNC[C@H]2CN(CC1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C16H22N6O/c23-16-5-7-17-9-14(16)11-22(8-6-16)10-12-1-3-13(4-2-12)15-18-20-21-19-15/h1-4,14,17,23H,5-11H2,(H,18,19,20,21)/t14-,16-/m0/s1
• InChIKey: AJQBKPCVZYPMEJ-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[4-(2H-tetrazol-5-yl)benzyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Log P: -1.2823664
• Molar Refractivity: 100.8896 cm^3
• Polarizability: 34.442894 Å^3
• Polar Surface Area: 89.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.142014
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.7167664
• LogD (pH = 7.4): -1.9428517

供应商提供(Chembridge)

• Log P: 0.32
• LOG S: -2.07
• Polar Surface Area: 89.96 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 3