2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-8-fluoroquinoline

• ChemBase ID: 544875
• Molecular Formular: C16H16FN3O
• Molecular Mass: 285.3161432
• Monoisotopic Mass: 285.12774037
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C16H16FN3O/c17-13-3-1-2-10-4-5-14(19-15(10)13)16(21)20-8-11-6-18-7-12(11)9-20/h1-5,11-12,18H,6-9H2/t11-,12+
• InChIKey: PBFRBFXOFMMREO-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-8-fluoroquinoline
• IUPAC Traditional name: 2-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-8-fluoroquinoline
• Synonyms: 8-fluoro-2-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-ylcarbonyl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0931745
• LogD (pH = 7.4): -1.9815079
• Log P: 1.1472201
• Molar Refractivity: 77.0103 cm^3
• Polarizability: 30.554226 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.38
• LOG S: -1.61
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1