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

• ChemBase ID: 479517
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: N1(C(=O)c2c(N3CCOCC3)cccc2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C20H26N2O2/c1-15-6-7-16-13-22(14-17(16)12-15)20(23)18-4-2-3-5-19(18)21-8-10-24-11-9-21/h2-6,16-17H,7-14H2,1H3/t16-,17+/m1/s1
• InChIKey: UBRIPVIFQDZBEF-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-5-methyl-2-[2-(morpholin-4-yl)benzoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-5-methyl-2-[2-(morpholin-4-yl)benzoyl]-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-5-methyl-2-[2-(4-morpholinyl)benzoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6033754
• LogD (pH = 7.4): 2.603376
• Log P: 2.603376
• Molar Refractivity: 97.7155 cm^3
• Polarizability: 36.503242 Å^3
• Polar Surface Area: 32.78 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: 1.68
• LOG S: -3.02
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2