(4aS,8aS)-2-(5-methyl-1,2-oxazole-3-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 547198
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCNC3)O)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C13H19N3O3/c1-9-6-11(15-19-9)12(17)16-5-3-13(18)2-4-14-7-10(13)8-16/h6,10,14,18H,2-5,7-8H2,1H3/t10-,13-/m0/s1
• InChIKey: IFONGBLKCVNQGR-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(5-methyl-1,2-oxazole-3-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(5-methyl-1,2-oxazole-3-carbonyl)-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[(5-methyl-3-isoxazolyl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.389512
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.2068634
• LogD (pH = 7.4): -3.2000122
• Log P: -1.0191189
• Molar Refractivity: 70.0762 cm^3
• Polarizability: 26.41332 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.71
• LOG S: -0.98
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 1