5-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase ID: 718180
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: c12c(noc1CCN(C2)C[C@H]1[C@@H]2N(CCC1)CCCC2)C(=O)N
• Canonical SMILES: NC(=O)c1noc2c1CN(CC2)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H26N4O2/c18-17(22)16-13-11-20(9-6-15(13)23-19-16)10-12-4-3-8-21-7-2-1-5-14(12)21/h12,14H,1-11H2,(H2,18,22)/t12-,14+/m0/s1
• InChIKey: MGJPMZXUZSGSIC-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• Synonyms: 5-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.857976
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.244802
• LogD (pH = 7.4): -1.3807425
• Log P: 0.6859636
• Molar Refractivity: 90.0291 cm^3
• Polarizability: 33.896538 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: -1.92
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3