(11aR)-2-cyclohexyl-1H,2H,3H,4H,6H,11H,11aH-piperazino[1,2-b]isoquinoline-1,4-dione

• ChemBase ID: 192207
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: N12[C@@H](C(=O)N(CC1=O)C1CCCCC1)Cc1c(C2)cccc1
• Canonical SMILES: O=C1CN(C2CCCCC2)C(=O)[C@@H]2N1Cc1ccccc1C2
• InChI: InChI=1S/C18H22N2O2/c21-17-12-19(15-8-2-1-3-9-15)18(22)16-10-13-6-4-5-7-14(13)11-20(16)17/h4-7,15-16H,1-3,8-12H2/t16-/m1/s1
• InChIKey: ZRNORUYUOJKWFJ-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11aR)-2-cyclohexyl-1H,2H,3H,4H,6H,11H,11aH-piperazino[1,2-b]isoquinoline-1,4-dione
• IUPAC Traditional name: (11aR)-2-cyclohexyl-3H,6H,11H,11aH-piperazino[1,2-b]isoquinoline-1,4-dione

Database IDs

• PubChem SID: 164248117
• PubChem CID: 7081695

CALCULATED PROPERTIES

• Acid pKa: 18.702518
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0123742
• LogD (pH = 7.4): 2.0123742
• Log P: 2.0123742
• Molar Refractivity: 84.0821 cm^3
• Polarizability: 32.651722 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds