N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

• ChemBase ID: 447911
• Molecular Formular: C17H27N5O4
• Molecular Mass: 365.42738
• Monoisotopic Mass: 365.20630437
• SMILES: C1(=O)N(CC(=O)N(CCc2nc(on2)C(C)C)C)CC2(O1)CCNCC2
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C17H27N5O4/c1-12(2)15-19-13(20-26-15)4-9-21(3)14(23)10-22-11-17(25-16(22)24)5-7-18-8-6-17/h12,18H,4-11H2,1-3H3
• InChIKey: JLIQNVHSYXLAKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• IUPAC Traditional name: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• Synonyms: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 1
• Log P: 0.26
• LOG S: -3.4

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 18.417004
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1478884
• LogD (pH = 7.4): -2.1090548
• Log P: 0.16207539
• Molar Refractivity: 94.741 cm^3
• Polarizability: 36.273693 Å^3
• Polar Surface Area: 100.8 Å^2