3-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 318572
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: N1(C(=O)CC2NC(=O)c3c2cccc3)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C19H22N2O2/c22-18(8-17-13-3-1-2-4-14(13)19(23)20-17)21-9-15-11-5-6-12(7-11)16(15)10-21/h1-4,11-12,15-17H,5-10H2,(H,20,23)/t11-,12+,15-,16+,17?
• InChIKey: ZCAZMWAFFRFCMG-WBQAGZKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• Synonyms: 3-{2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-2-oxoethyl}-1-isoindolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.245457
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.44086
• LogD (pH = 7.4): 1.4408603
• Log P: 1.4408603
• Molar Refractivity: 87.2355 cm^3
• Polarizability: 33.55 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.69
• LOG S: -2.91
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2