(3aR,7aS)-2-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 838348
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)CC=CC3)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2)C
• InChI: InChI=1S/C16H22N2O2/c1-11(2)7-14-8-15(20-17-14)16(19)18-9-12-5-3-4-6-13(12)10-18/h3-4,8,11-13H,5-7,9-10H2,1-2H3/t12-,13+
• InChIKey: DMNMYIKKKPDSDB-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-[(3-isobutyl-5-isoxazolyl)carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3185108
• LogD (pH = 7.4): 2.3185115
• Log P: 2.3185115
• Molar Refractivity: 79.6179 cm^3
• Polarizability: 29.480175 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.67
• LOG S: -2.63
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3