5-{[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 561423
• Molecular Formular: C17H27N5O4
• Molecular Mass: 365.42738
• Monoisotopic Mass: 365.20630437
• SMILES: c1(nc(on1)CN1CC2(CN(C(=O)CC2)CCCOC)CCC1)C(=O)N
• Canonical SMILES: COCCCN1CC2(CCCN(C2)Cc2onc(n2)C(=O)N)CCC1=O
• InChI: InChI=1S/C17H27N5O4/c1-25-9-3-8-22-12-17(6-4-14(22)23)5-2-7-21(11-17)10-13-19-16(15(18)24)20-26-13/h2-12H2,1H3,(H2,18,24)
• InChIKey: AURSLPNXDOMNAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-{[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-{[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.5469338
• LogD (pH = 7.4): -0.6088359
• Log P: -0.56403553
• Molar Refractivity: 96.2001 cm^3
• Polarizability: 36.15571 Å^3
• Polar Surface Area: 114.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.183402
• H Acceptors: 6
• H Donor: 1

供应商提供(Chembridge)

• Log P: -0.33
• LOG S: -2.89
• Polar Surface Area: 114.79 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 1