7-[3-(2,3-dihydro-1H-isoindol-2-yl)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 520625
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)c1cc(N3Cc4c(C3)cccc4)ccc1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1cccc(c1)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H21N3O3/c26-19-11-22(21(28)23-19)8-9-24(14-22)20(27)15-6-3-7-18(10-15)25-12-16-4-1-2-5-17(16)13-25/h1-7,10H,8-9,11-14H2,(H,23,26,28)
• InChIKey: FCQDIJPIGZQECW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(2,3-dihydro-1H-isoindol-2-yl)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[3-(1,3-dihydroisoindol-2-yl)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[3-(1,3-dihydro-2H-isoindol-2-yl)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7247705
• LogD (pH = 7.4): 1.7239487
• Log P: 1.7247846
• Molar Refractivity: 105.6643 cm^3
• Polarizability: 39.564785 Å^3
• Polar Surface Area: 69.72 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: 0.71
• LOG S: -3.08
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2