3-{2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 332216
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: C1(=O)NC(CC(=O)N2C[C@@H]3N[C@H](C2)CC3)c2c1cccc2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N2)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C16H19N3O2/c20-15(19-8-10-5-6-11(9-19)17-10)7-14-12-3-1-2-4-13(12)16(21)18-14/h1-4,10-11,14,17H,5-9H2,(H,18,21)/t10-,11+,14?
• InChIKey: UKESURQMUBRVGS-BVUQATHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-{2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• Synonyms: 3-{2-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-yl]-2-oxoethyl}isoindolin-1-one

CALCULATED PROPERTIES

JChem

• Polarizability: 30.286758 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.243929
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.003474
• LogD (pH = 7.4): -2.1534436
• Log P: 0.20336536
• Molar Refractivity: 78.2943 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 2
• Log P: 0.77
• LOG S: -1.94