1'-[3-(1H-imidazol-2-yl)benzoyl]-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase ID: 644473
• Molecular Formular: C22H19N3O3
• Molecular Mass: 373.40456
• Monoisotopic Mass: 373.14264148
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC2(Oc3c(C(=O)C2)cccc3)CC1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)N1CCC2(C1)CC(=O)c1c(O2)cccc1
• InChI: InChI=1S/C22H19N3O3/c26-18-13-22(28-19-7-2-1-6-17(18)19)8-11-25(14-22)21(27)16-5-3-4-15(12-16)20-23-9-10-24-20/h1-7,9-10,12H,8,11,13-14H2,(H,23,24)
• InChIKey: XSQMVIJRBWOAIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[3-(1H-imidazol-2-yl)benzoyl]-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC Traditional name: 1'-[3-(1H-imidazol-2-yl)benzoyl]-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• Synonyms: 1'-[3-(1H-imidazol-2-yl)benzoyl]spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.572985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.525238
• LogD (pH = 7.4): 2.1610446
• Log P: 2.189548
• Molar Refractivity: 114.5377 cm^3
• Polarizability: 40.153652 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -3.82
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 2