(10aS)-2-cyclohexyl-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione

• ChemBase ID: 193252
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: C1(=O)N(C(=O)[C@H]2N1Cc1c(C2)cccc1)C1CCCCC1
• Canonical SMILES: O=C1N2Cc3ccccc3C[C@H]2C(=O)N1C1CCCCC1
• InChI: InChI=1S/C17H20N2O2/c20-16-15-10-12-6-4-5-7-13(12)11-18(15)17(21)19(16)14-8-2-1-3-9-14/h4-7,14-15H,1-3,8-11H2/t15-/m0/s1
• InChIKey: OQXLZVLYOCZOPU-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10aS)-2-cyclohexyl-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione
• IUPAC Traditional name: (10aS)-2-cyclohexyl-5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione

Database IDs

• PubChem SID: 164249162
• PubChem CID: 6545323

CALCULATED PROPERTIES

• Acid pKa: 15.025312
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.77272
• LogD (pH = 7.4): 2.77272
• Log P: 2.77272
• Molar Refractivity: 79.5212 cm^3
• Polarizability: 30.811636 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