2-methyl-9-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 693545
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1c(noc1c1ccc(cc1)C)CN1CCC2(CN(C(=O)CC2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)c1onc(n1)CN1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C20H26N4O2/c1-15-3-5-16(6-4-15)19-21-17(22-26-19)13-24-11-9-20(10-12-24)8-7-18(25)23(2)14-20/h3-6H,7-14H2,1-2H3
• InChIKey: RYNFBYRSXBWGOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-9-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-methyl-9-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-methyl-9-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3314749
• LogD (pH = 7.4): 2.6033611
• Log P: 2.715124
• Molar Refractivity: 112.0324 cm^3
• Polarizability: 39.011547 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.86
• LOG S: -4.23
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3