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

• ChemBase ID: 350696
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: N1(C(=O)c2c(OCCOCC)cccc2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CCOCCOc1ccccc1C(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C20H27NO3/c1-3-23-10-11-24-19-7-5-4-6-18(19)20(22)21-13-16-9-8-15(2)12-17(16)14-21/h4-8,16-17H,3,9-14H2,1-2H3/t16-,17+/m1/s1
• InChIKey: AKDRWYRGPPJIOQ-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8659935
• LogD (pH = 7.4): 2.8659935
• Log P: 2.8659935
• Molar Refractivity: 96.4677 cm^3
• Polarizability: 36.76948 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.2
• LOG S: -4.33
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6