(4aR,10aS)-6,6-dimethyl-2-phenyl-1H,2H,3H,4H,4aH,5H,6H,7H,8H,9H,10H,10aH-cyclohexa[g]phthalazine-1,4-dione

• ChemBase ID: 188203
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: N1(C(=O)[C@@H]2[C@H](C(=O)N1)CC1=C(C2)CCCC1(C)C)c1ccccc1
• Canonical SMILES: O=C1NN(c2ccccc2)C(=O)[C@@H]2[C@H]1CC1=C(C2)CCCC1(C)C
• InChI: InChI=1S/C20H24N2O2/c1-20(2)10-6-7-13-11-16-15(12-17(13)20)18(23)21-22(19(16)24)14-8-4-3-5-9-14/h3-5,8-9,15-16H,6-7,10-12H2,1-2H3,(H,21,23)/t15-,16+/m1/s1
• InChIKey: SEEZGBPPAWHPMP-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,10aS)-6,6-dimethyl-2-phenyl-1H,2H,3H,4H,4aH,5H,6H,7H,8H,9H,10H,10aH-cyclohexa[g]phthalazine-1,4-dione
• IUPAC Traditional name: (4aR,10aS)-6,6-dimethyl-2-phenyl-3H,4aH,5H,7H,8H,9H,10H,10aH-cyclohexa[g]phthalazine-1,4-dione

Database IDs

• PubChem SID: 164244113
• PubChem CID: 6934412

CALCULATED PROPERTIES

• Acid pKa: 10.355551
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9587624
• LogD (pH = 7.4): 2.9583418
• Log P: 2.958768
• Molar Refractivity: 92.9086 cm^3
• Polarizability: 36.082775 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds