methyl 2-{[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase ID: 438580
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: N12[C@H]([C@H]3CN(Cc4nc(co4)C(=O)OC)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: COC(=O)c1coc(n1)CN1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C17H23N3O4/c1-23-17(22)13-10-24-15(18-13)9-19-6-11-5-12(8-19)14-3-2-4-16(21)20(14)7-11/h10-12,14H,2-9H2,1H3/t11?,12?,14-/m0/s1
• InChIKey: OKVIQBKQLNZFEM-YIZWMMSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-11-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 2-{[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-11-yl]methyl}-1,3-oxazole-4-carboxylate
• Synonyms: methyl 2-{[(1R,5R,11aS)-8-oxooctahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]methyl}-1,3-oxazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.338115
• LogD (pH = 7.4): 0.108584285
• Log P: 0.094652355
• Molar Refractivity: 85.9386 cm^3
• Polarizability: 33.460815 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.04
• LOG S: -2.91
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 4