2-methyl-9-(2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 520406
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)C(=O)c1ccccc1C
• InChI: InChI=1S/C18H24N2O2/c1-14-5-3-4-6-15(14)17(22)20-11-9-18(10-12-20)8-7-16(21)19(2)13-18/h3-6H,7-13H2,1-2H3
• InChIKey: LMDVKXIPBIFRKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-9-(2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-methyl-9-(2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-methyl-9-(2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6692027
• LogD (pH = 7.4): 1.6692029
• Log P: 1.6692029
• Molar Refractivity: 87.1331 cm^3
• Polarizability: 33.091087 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.09
• LOG S: -2.32
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1