(3aR,7aS)-2-[(4-fluoro-3-methoxyphenyl)methyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 394883
• Molecular Formular: C16H20FNO
• Molecular Mass: 261.3345032
• Monoisotopic Mass: 261.15289249
• SMILES: N1(C[C@H]2[C@@H](C1)CC=CC2)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CN1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C16H20FNO/c1-19-16-8-12(6-7-15(16)17)9-18-10-13-4-2-3-5-14(13)11-18/h2-3,6-8,13-14H,4-5,9-11H2,1H3/t13-,14+
• InChIKey: CVWVDYXKBHCZNV-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.1518448
• LogD (pH = 7.4): 1.388886
• Log P: 3.098906
• Molar Refractivity: 76.2809 cm^3
• Polarizability: 28.891499 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.38
• LOG S: -2.98
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3