1-(furan-2-yl)-2-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl}ethane-1,2-dione

• ChemBase ID: 505036
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: C(=O)(C(=O)N1CC2N(CCC1)CCC2)c1occc1
• Canonical SMILES: O=C(C(=O)c1ccco1)N1CCCN2C(C1)CCC2
• InChI: InChI=1S/C14H18N2O3/c17-13(12-5-2-9-19-12)14(18)16-8-3-7-15-6-1-4-11(15)10-16/h2,5,9,11H,1,3-4,6-8,10H2
• InChIKey: ILXMOKGXHJJKTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)-2-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl}ethane-1,2-dione
• IUPAC Traditional name: 1-(furan-2-yl)-2-{octahydropyrrolo[1,2-a][1,4]diazepin-2-yl}ethane-1,2-dione
• Synonyms: 1-(2-furyl)-2-(hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl)-2-oxoethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.497213
• LogD (pH = 7.4): -0.8081372
• Log P: 0.5637875
• Molar Refractivity: 70.3889 cm^3
• Polarizability: 26.973648 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.37
• LOG S: -0.06
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 2