(1S,6R)-3-[2-(2,3-dihydro-1H-isoindol-2-yl)-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 677643
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: N1(C(=O)CN2C(=O)C[C@@H]3N[C@H](C2)CC3)Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1Cc2c(C1)cccc2)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C17H21N3O2/c21-16-7-14-5-6-15(18-14)10-20(16)11-17(22)19-8-12-3-1-2-4-13(12)9-19/h1-4,14-15,18H,5-11H2/t14-,15+/m1/s1
• InChIKey: GQBMYHMYVXHBSD-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-[2-(2,3-dihydro-1H-isoindol-2-yl)-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-3-[2-(1,3-dihydro-2H-isoindol-2-yl)-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.381859
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.099207
• LogD (pH = 7.4): -2.2785745
• Log P: 0.110427
• Molar Refractivity: 82.8728 cm^3
• Polarizability: 32.33793 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.96
• LOG S: -2.2
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2