2-(furan-3-carbonyl)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

• ChemBase ID: 350176
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: N1(C(=O)c2cocc2)CC2N(CCC1)CCC2
• Canonical SMILES: O=C(c1cocc1)N1CCCN2C(C1)CCC2
• InChI: InChI=1S/C13H18N2O2/c16-13(11-4-8-17-10-11)15-7-2-6-14-5-1-3-12(14)9-15/h4,8,10,12H,1-3,5-7,9H2
• InChIKey: JPFFHALEUFGNCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-3-carbonyl)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine
• IUPAC Traditional name: 2-(furan-3-carbonyl)-octahydropyrrolo[1,2-a][1,4]diazepine
• Synonyms: 2-(3-furoyl)octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.571415
• LogD (pH = 7.4): -1.2068236
• Log P: 0.7841276
• Molar Refractivity: 65.5699 cm^3
• Polarizability: 24.841696 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.52
• LOG S: -0.09
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 1