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

• ChemBase ID: 207771
• Molecular Formular: C21H30N2O5S
• Molecular Mass: 422.5383
• Monoisotopic Mass: 422.18754307
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NCCCOC(C)C)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)NCCCOC(C)C)(C)C
• InChI: InChI=1S/C21H30N2O5S/c1-12(2)28-11-7-10-22-18(24)17-21(3,4)29-20-13-8-9-14(26-5)16(27-6)15(13)19(25)23(17)20/h8-9,12,17,20H,7,10-11H2,1-6H3,(H,22,24)/t17-,20?/m1/s1
• InChIKey: PFGGPLXKCSJHOL-DIAVIDTQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263681
• PubChem CID: 16401922

CALCULATED PROPERTIES

• Acid pKa: 13.04236
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8043499
• LogD (pH = 7.4): 1.804349
• Log P: 1.8043499
• Molar Refractivity: 113.1728 cm^3
• Polarizability: 43.850056 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds