1-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethan-1-one

• ChemBase ID: 791894
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: N1(C(=O)CC2c3c(CC2)cccc3)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CNC2)CC1CCc2c1cccc2
• InChI: InChI=1S/C17H22N2O/c20-17(19-10-14-8-18-9-15(14)11-19)7-13-6-5-12-3-1-2-4-16(12)13/h1-4,13-15,18H,5-11H2/t13?,14-,15+
• InChIKey: SHDZTQIOVWDXAU-GOOCMWNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone
• Synonyms: (3aR*,6aS*)-2-(2,3-dihydro-1H-inden-1-ylacetyl)octahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0179334
• LogD (pH = 7.4): -1.90627
• Log P: 1.2224618
• Molar Refractivity: 79.6846 cm^3
• Polarizability: 31.059643 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.99
• LOG S: -2.87
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2