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

• ChemBase ID: 770328
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)CC=C(C3)C)noc(c1)C(C)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C16H22N2O2/c1-10(2)15-7-14(17-20-15)16(19)18-8-12-5-4-11(3)6-13(12)9-18/h4,7,10,12-13H,5-6,8-9H2,1-3H3/t12-,13+/m1/s1
• InChIKey: UGENNDDZWZVMJM-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5512846
• LogD (pH = 7.4): 2.5512848
• Log P: 2.5512848
• Molar Refractivity: 79.4277 cm^3
• Polarizability: 29.482288 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.93
• LOG S: -2.85
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2