(3aR,7aS)-2-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 711778
• Molecular Formular: C19H20FNO2
• Molecular Mass: 313.3660032
• Monoisotopic Mass: 313.14780711
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)CC=C(C3)C)oc2c(c1C)cccc2F
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1oc2c(c1C)cccc2F
• InChI: InChI=1S/C19H20FNO2/c1-11-6-7-13-9-21(10-14(13)8-11)19(22)17-12(2)15-4-3-5-16(20)18(15)23-17/h3-6,13-14H,7-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: QTNKXGBBFKEIDT-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4490802
• LogD (pH = 7.4): 3.4490802
• Log P: 3.4490802
• Molar Refractivity: 88.1886 cm^3
• Polarizability: 33.840527 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: 3.33
• LOG S: -4.33
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 1