(3aR,7aS)-2-(7-methyl-1-benzofuran-2-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 547284
• Molecular Formular: C18H19NO2
• Molecular Mass: 281.34896
• Monoisotopic Mass: 281.14157885
• SMILES: c1(oc2c(c1)cccc2C)C(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(c1cc2c(o1)c(C)ccc2)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C18H19NO2/c1-12-5-4-8-13-9-16(21-17(12)13)18(20)19-10-14-6-2-3-7-15(14)11-19/h2-5,8-9,14-15H,6-7,10-11H2,1H3/t14-,15+
• InChIKey: PQNUWMOPFPRTCQ-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0630171
• LogD (pH = 7.4): 3.0630171
• Log P: 3.0630171
• Molar Refractivity: 83.6902 cm^3
• Polarizability: 32.356644 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.69
• LOG S: -3.55
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 1