1-(furan-2-yl)-2-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethane-1,2-dione

• ChemBase ID: 741202
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: N1(C(=O)C(=O)c2occc2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C(=O)c1ccco1)C
• InChI: InChI=1S/C18H24N2O3/c1-13(2)7-8-19-10-14-5-6-15(19)12-20(11-14)18(22)17(21)16-4-3-9-23-16/h3-4,7,9,14-15H,5-6,8,10-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: IDQYSBYPNDCCKU-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)-2-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethane-1,2-dione
• IUPAC Traditional name: 1-(furan-2-yl)-2-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethane-1,2-dione
• Synonyms: 1-(2-furyl)-2-[(1R*,5R*)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6358214E-4
• LogD (pH = 7.4): 1.6283151
• Log P: 1.9695954
• Molar Refractivity: 89.2519 cm^3
• Polarizability: 34.07283 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.68
• LOG S: -2.94
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4