6,6-dimethyl-3'-phenyl-1',2',3',4',4'a,6'-hexahydrospiro[1,5-dioxane-3,5'-piperazino[1,2-a]quinoline]-2,4-dione

• ChemBase ID: 204198
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: C12(C(=O)OC(OC1=O)(C)C)C1N(c3c(C2)cccc3)CCN(C1)c1ccccc1
• Canonical SMILES: O=C1OC(C)(C)OC(=O)C21Cc1ccccc1N1C2CN(CC1)c1ccccc1
• InChI: InChI=1S/C23H24N2O4/c1-22(2)28-20(26)23(21(27)29-22)14-16-8-6-7-11-18(16)25-13-12-24(15-19(23)25)17-9-4-3-5-10-17/h3-11,19H,12-15H2,1-2H3
• InChIKey: JVJHSMWQAIAXHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-3'-phenyl-1',2',3',4',4'a,6'-hexahydrospiro[1,5-dioxane-3,5'-piperazino[1,2-a]quinoline]-2,4-dione
• IUPAC Traditional name: 6,6-dimethyl-3'-phenyl-2',4',4'a,6'-tetrahydro-1'H-spiro[1,5-dioxane-3,5'-piperazino[1,2-a]quinoline]-2,4-dione

Database IDs

• PubChem SID: 164260108
• PubChem CID: 5177037

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.19247
• LogD (pH = 7.4): 4.1980014
• Log P: 4.1980724
• Molar Refractivity: 109.1629 cm^3
• Polarizability: 41.8093 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds