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

• ChemBase ID: 484436
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1ncc[nH]1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ncc[nH]1)O
• InChI: InChI=1S/C15H24N4O3/c1-22-11-14(20)19-7-3-15(21)2-6-18(8-12(15)9-19)10-13-16-4-5-17-13/h4-5,12,21H,2-3,6-11H2,1H3,(H,16,17)/t12-,15-/m1/s1
• InChIKey: IZZVZTAYYFSBTA-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.611173
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1383674
• LogD (pH = 7.4): -2.0370507
• Log P: -1.9351544
• Molar Refractivity: 81.8285 cm^3
• Polarizability: 31.872482 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.43
• LOG S: -1.54
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 4