1-[(1S,5R)-6-[3-(5-methylfuran-2-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 788840
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C21H24N2O3/c1-14-6-9-20(26-14)17-4-3-5-18(10-17)21(25)23-12-16-7-8-19(23)13-22(11-16)15(2)24/h3-6,9-10,16,19H,7-8,11-13H2,1-2H3/t16-,19+/m0/s1
• InChIKey: PNMJXKAIWIWQSS-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-6-[3-(5-methylfuran-2-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-6-[3-(5-methylfuran-2-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: (1S*,5R*)-3-acetyl-6-[3-(5-methyl-2-furyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8223714
• LogD (pH = 7.4): 1.8223716
• Log P: 1.8223716
• Molar Refractivity: 99.7493 cm^3
• Polarizability: 39.06193 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: 3
• H Donor: 0
• Log P: 2.07
• LOG S: -3.54
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 2