(10bS)-10b-methyl-1H,2H,3H,5H,6H,10bH-imidazolidino[2,1-a]isoquinolin-2-one

• ChemBase ID: 185002
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: [C@]12(N(CC(=O)N1)CCc1c2cccc1)C
• Canonical SMILES: O=C1CN2[C@@](N1)(C)c1ccccc1CC2
• InChI: InChI=1S/C12H14N2O/c1-12-10-5-3-2-4-9(10)6-7-14(12)8-11(15)13-12/h2-5H,6-8H2,1H3,(H,13,15)/t12-/m0/s1
• InChIKey: WJOLEEOJQKLSBP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10bS)-10b-methyl-1H,2H,3H,5H,6H,10bH-imidazolidino[2,1-a]isoquinolin-2-one
• IUPAC Traditional name: (10bS)-10b-methyl-1H,3H,5H,6H-imidazolidino[2,1-a]isoquinolin-2-one

Database IDs

• PubChem SID: 164240912
• PubChem CID: 6924101

CALCULATED PROPERTIES

• Acid pKa: 11.176705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2297374
• LogD (pH = 7.4): 1.251316
• Log P: 1.2516637
• Molar Refractivity: 58.5042 cm^3
• Polarizability: 22.568766 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds