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

• ChemBase ID: 213700
• Molecular Formular: C19H18N2O2
• Molecular Mass: 306.35842
• Monoisotopic Mass: 306.13682783
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCc1ccccc1
• Canonical SMILES: O=C1N2Cc3ccccc3C[C@H]2C(=O)N1CCc1ccccc1
• InChI: InChI=1S/C19H18N2O2/c22-18-17-12-15-8-4-5-9-16(15)13-21(17)19(23)20(18)11-10-14-6-2-1-3-7-14/h1-9,17H,10-13H2/t17-/m0/s1
• InChIKey: QSFUEWPAOOSQPR-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269610
• PubChem CID: 7096589

CALCULATED PROPERTIES

• Acid pKa: 15.031233
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.986584
• LogD (pH = 7.4): 2.986584
• Log P: 2.986584
• Molar Refractivity: 87.8746 cm^3
• Polarizability: 33.76586 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds