(3R)-6,7-dimethoxy-2,2-dimethyl-N-(3-methylbutyl)-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase ID: 204727
• Molecular Formular: C20H28N2O4S
• Molecular Mass: 392.51232
• Monoisotopic Mass: 392.17697839
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NCCC(C)C)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)NCCC(C)C)(C)C
• InChI: InChI=1S/C20H28N2O4S/c1-11(2)9-10-21-17(23)16-20(3,4)27-19-12-7-8-13(25-5)15(26-6)14(12)18(24)22(16)19/h7-8,11,16,19H,9-10H2,1-6H3,(H,21,23)/t16-,19?/m1/s1
• InChIKey: UVYKGFATYAUURN-VTBWFHPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-6,7-dimethoxy-2,2-dimethyl-N-(3-methylbutyl)-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• IUPAC Traditional name: (3R)-6,7-dimethoxy-2,2-dimethyl-N-(3-methylbutyl)-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

Database IDs

• PubChem SID: 164260637
• PubChem CID: 16401199

CALCULATED PROPERTIES

• Acid pKa: 13.042586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6289008
• LogD (pH = 7.4): 2.6288998
• Log P: 2.6289008
• Molar Refractivity: 106.5187 cm^3
• Polarizability: 41.29699 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds