1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-4-(benzyloxy)butan-1-one

• ChemBase ID: 789112
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N1([C@H]2[C@@H](CC1)CNC2)C(=O)CCCOCc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)CCCOCc1ccccc1
• InChI: InChI=1S/C17H24N2O2/c20-17(19-9-8-15-11-18-12-16(15)19)7-4-10-21-13-14-5-2-1-3-6-14/h1-3,5-6,15-16,18H,4,7-13H2/t15-,16+/m0/s1
• InChIKey: NFYNZDATWDURSO-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-4-(benzyloxy)butan-1-one
• IUPAC Traditional name: 1-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-(benzyloxy)butan-1-one
• Synonyms: (3aS,6aS)-1-[4-(benzyloxy)butanoyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1513505
• LogD (pH = 7.4): -1.7659167
• Log P: 1.0826784
• Molar Refractivity: 82.7555 cm^3
• Polarizability: 32.549953 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.6
• LOG S: -2.67
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6