3-(4,6-dimethyl-2-oxo-2H-pyran-5-carbonyl)-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 841888
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: c1(c(oc(=O)cc1C)C)C(=O)N1CCC2(CCN(C(=O)CC2)C)CC1
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)N1CCC2(CC1)CCC(=O)N(CC2)C
• InChI: InChI=1S/C19H26N2O4/c1-13-12-16(23)25-14(2)17(13)18(24)21-10-7-19(8-11-21)5-4-15(22)20(3)9-6-19/h12H,4-11H2,1-3H3
• InChIKey: MBUFARFAHNYERV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,6-dimethyl-2-oxo-2H-pyran-5-carbonyl)-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 3-(2,4-dimethyl-6-oxopyran-3-carbonyl)-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 3-[(4,6-dimethyl-2-oxo-2H-pyran-5-yl)carbonyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.44012243
• LogD (pH = 7.4): 0.4401244
• Log P: 0.44012442
• Molar Refractivity: 95.7285 cm^3
• Polarizability: 36.267017 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.51
• LOG S: -2.16
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 1