(4aS)-4a-methyl-7-(4-methylpent-3-en-1-yl)-1,2,3,4,4a,5,8,8a-octahydrophthalazine-1,4-dione

• ChemBase ID: 186152
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: [C@@]12(C(C(=O)NNC1=O)CC(=CC2)CCC=C(C)C)C
• Canonical SMILES: CC(=CCCC1=CC[C@]2(C(C1)C(=O)NNC2=O)C)C
• InChI: InChI=1S/C15H22N2O2/c1-10(2)5-4-6-11-7-8-15(3)12(9-11)13(18)16-17-14(15)19/h5,7,12H,4,6,8-9H2,1-3H3,(H,16,18)(H,17,19)/t12?,15-/m0/s1
• InChIKey: XRNVZQSECLHABA-CVRLYYSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS)-4a-methyl-7-(4-methylpent-3-en-1-yl)-1,2,3,4,4a,5,8,8a-octahydrophthalazine-1,4-dione
• IUPAC Traditional name: (4aS)-4a-methyl-7-(4-methylpent-3-en-1-yl)-3,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione

Database IDs

• PubChem SID: 164242062
• PubChem CID: 16396491

CALCULATED PROPERTIES

• Acid pKa: 9.251118
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0369546
• LogD (pH = 7.4): 2.0316432
• Log P: 2.0370228
• Molar Refractivity: 75.8324 cm^3
• Polarizability: 28.834255 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds