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

• ChemBase ID: 679796
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: N1(C(=O)C(=O)c2occc2)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C18H22N2O4/c21-16(15-5-2-8-24-15)18(23)20-10-12-6-7-14(20)11-19(9-12)17(22)13-3-1-4-13/h2,5,8,12-14H,1,3-4,6-7,9-11H2/t12-,14+/m0/s1
• InChIKey: UAYRHNWCEORBJR-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0596073
• LogD (pH = 7.4): 1.0596086
• Log P: 1.0596086
• Molar Refractivity: 86.4051 cm^3
• Polarizability: 33.325954 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.19
• LOG S: -3.08
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 3