3-methyl-7-{[4-(2-methylpropyl)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 499500
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: C1(=O)N(CC2(O1)CN(Cc1ccc(CC(C)C)cc1)CCC2)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC2(C1)OC(=O)N(C2)C)C
• InChI: InChI=1S/C19H28N2O2/c1-15(2)11-16-5-7-17(8-6-16)12-21-10-4-9-19(14-21)13-20(3)18(22)23-19/h5-8,15H,4,9-14H2,1-3H3
• InChIKey: RTJWHQIUTWAVMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-{[4-(2-methylpropyl)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-methyl-7-{[4-(2-methylpropyl)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-(4-isobutylbenzyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2875037
• LogD (pH = 7.4): 3.0423965
• Log P: 3.6868587
• Molar Refractivity: 92.4382 cm^3
• Polarizability: 36.15834 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.75
• LOG S: -3.7
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4