(3R)-2,2-dimethyl-5-oxo-N-(oxolan-2-ylmethyl)-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase ID: 205774
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: N12C(SC([C@H]2C(=O)NCC2OCCC2)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: O=C1c2ccccc2C2N1[C@H](C(=O)NCC1CCCO1)C(S2)(C)C
• InChI: InChI=1S/C18H22N2O3S/c1-18(2)14(15(21)19-10-11-6-5-9-23-11)20-16(22)12-7-3-4-8-13(12)17(20)24-18/h3-4,7-8,11,14,17H,5-6,9-10H2,1-2H3,(H,19,21)/t11?,14-,17?/m1/s1
• InChIKey: VDEXXFNDNUNOGA-CHHLVHLRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261684
• PubChem CID: 16401444

CALCULATED PROPERTIES

• Acid pKa: 13.198716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7519141
• LogD (pH = 7.4): 1.7519135
• Log P: 1.7519143
• Molar Refractivity: 93.4248 cm^3
• Polarizability: 36.217472 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds