(3aS,6aS)-5-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1-methyl-octahydropyrrolo[2,3-c]pyrrole

• ChemBase ID: 627694
• Molecular Formular: C17H24N2O
• Molecular Mass: 272.38526
• Monoisotopic Mass: 272.1888634
• SMILES: [C@@H]12[C@H](CN(C2)C/C=C/c2ccc(cc2)OC)CCN1C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C17H24N2O/c1-18-11-9-15-12-19(13-17(15)18)10-3-4-14-5-7-16(20-2)8-6-14/h3-8,15,17H,9-13H2,1-2H3/b4-3+/t15-,17+/m0/s1
• InChIKey: UISKFXFCPXIKPX-PIXXYMSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1-methyl-octahydropyrrolo[2,3-c]pyrrole
• IUPAC Traditional name: (3aS,6aS)-5-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1-methyl-hexahydropyrrolo[2,3-c]pyrrole
• Synonyms: (3aS*,6aS*)-5-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1-methyloctahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3035374
• LogD (pH = 7.4): 0.016485486
• Log P: 2.339524
• Molar Refractivity: 84.653 cm^3
• Polarizability: 32.72223 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.05
• LOG S: -1.93
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4