(3aR,7aS)-2-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 624225
• Molecular Formular: C16H22N2OS
• Molecular Mass: 290.42368
• Monoisotopic Mass: 290.14528433
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2)C
• InChI: InChI=1S/C16H22N2OS/c1-10(2)15-17-11(3)14(20-15)16(19)18-8-12-6-4-5-7-13(12)9-18/h4-5,10,12-13H,6-9H2,1-3H3/t12-,13+
• InChIKey: BZFROIMDGNSOFZ-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7596052
• LogD (pH = 7.4): 2.7596598
• Log P: 2.7596602
• Molar Refractivity: 83.1565 cm^3
• Polarizability: 31.193634 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.36
• LOG S: -3.33
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2