1-[(4aR,8aR)-4a-hydroxy-7-[2-(4H-1,2,4-triazol-4-yl)ethyl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase ID: 507007
• Molecular Formular: C15H25N5O3
• Molecular Mass: 323.3907
• Monoisotopic Mass: 323.19573969
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)CCn1cnnc1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)CCn1cnnc1)O
• InChI: InChI=1S/C15H25N5O3/c1-23-10-14(21)20-5-3-15(22)2-4-18(8-13(15)9-20)6-7-19-11-16-17-12-19/h11-13,22H,2-10H2,1H3/t13-,15-/m1/s1
• InChIKey: GHIBFSOIKSJGTQ-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-4a-hydroxy-7-[2-(4H-1,2,4-triazol-4-yl)ethyl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-4a-hydroxy-7-[2-(1,2,4-triazol-4-yl)ethyl]-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• Synonyms: (4aR*,8aR*)-2-(methoxyacetyl)-7-[2-(4H-1,2,4-triazol-4-yl)ethyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388605
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -5.408359
• LogD (pH = 7.4): -3.638062
• Log P: -2.6678488
• Molar Refractivity: 87.0908 cm^3
• Polarizability: 32.784595 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.75
• LOG S: -1.37
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 5