1'-[2-(1H-imidazol-2-yl)benzoyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 559986
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1c(c3ncc[nH]3)cccc1)CCC2
• Canonical SMILES: O=C(c1ccccc1c1[nH]ccn1)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C22H20N4O2/c27-20(16-7-2-1-6-15(16)19-23-11-12-24-19)26-13-5-10-22(14-26)17-8-3-4-9-18(17)25-21(22)28/h1-4,6-9,11-12H,5,10,13-14H2,(H,23,24)(H,25,28)
• InChIKey: BMWKDMSFCGUTHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[2-(1H-imidazol-2-yl)benzoyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC Traditional name: 1'-[2-(1H-imidazol-2-yl)benzoyl]-1H-spiro[indole-3,3'-piperidine]-2-one
• Synonyms: 1'-[2-(1H-imidazol-2-yl)benzoyl]spiro[indole-3,3'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.293873
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9918127
• LogD (pH = 7.4): 2.5384908
• Log P: 2.557431
• Molar Refractivity: 118.0294 cm^3
• Polarizability: 40.621128 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.24
• LOG S: -2.97
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2