1-[(4aR,8aR)-4a-hydroxy-7-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase ID: 728813
• Molecular Formular: C17H24N6O3
• Molecular Mass: 360.41086
• Monoisotopic Mass: 360.19098866
• SMILES: n1c2n(nc1CN1C[C@H]3[C@](CCN(C3)C(=O)COC)(CC1)O)cccn2
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1nn2c(n1)nccc2)O
• InChI: InChI=1S/C17H24N6O3/c1-26-12-15(24)22-8-4-17(25)3-7-21(9-13(17)10-22)11-14-19-16-18-5-2-6-23(16)20-14/h2,5-6,13,25H,3-4,7-12H2,1H3/t13-,17-/m1/s1
• InChIKey: YTOCEQVZLOGYNV-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-4a-hydroxy-7-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-4a-hydroxy-7-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• Synonyms: (4aR*,8aR*)-2-(methoxyacetyl)-7-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388567
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.738484
• LogD (pH = 7.4): -1.1482757
• Log P: -1.1319462
• Molar Refractivity: 106.6043 cm^3
• Polarizability: 36.278534 Å^3
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.48
• LOG S: -1.87
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 4