1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-(furan-2-yl)-3-phenylpropan-1-one

• ChemBase ID: 438383
• Molecular Formular: C21H23NO2
• Molecular Mass: 321.41282
• Monoisotopic Mass: 321.17287898
• SMILES: N1(C(=O)CC(c2occc2)c2ccccc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)CC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C21H23NO2/c23-21(22-14-17-9-4-5-10-18(17)15-22)13-19(20-11-6-12-24-20)16-7-2-1-3-8-16/h1-8,11-12,17-19H,9-10,13-15H2/t17-,18+,19?
• InChIKey: BJEPAWQDSMEGMK-DFNIBXOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-(furan-2-yl)-3-phenylpropan-1-one
• IUPAC Traditional name: 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-(furan-2-yl)-3-phenylpropan-1-one
• Synonyms: (3aR*,7aS*)-2-[3-(2-furyl)-3-phenylpropanoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.298321
• LogD (pH = 7.4): 3.2983212
• Log P: 3.2983212
• Molar Refractivity: 95.6943 cm^3
• Polarizability: 36.554874 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.08
• LOG S: -4.17
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 4