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

• ChemBase ID: 769684
• Molecular Formular: C23H21N3O3
• Molecular Mass: 387.43114
• Monoisotopic Mass: 387.15829155
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N1CC2(Oc3c(C(=O)C2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CC(=O)c1c(O2)cccc1)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C23H21N3O3/c27-19-14-23(29-20-9-5-4-8-18(19)20)10-12-26(16-23)21(28)15-25-13-11-24-22(25)17-6-2-1-3-7-17/h1-9,11,13H,10,12,14-16H2
• InChIKey: SXYJRRQFJAPTIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.531139
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6712672
• LogD (pH = 7.4): 2.21494
• Log P: 2.2336245
• Molar Refractivity: 118.2628 cm^3
• Polarizability: 42.21162 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.0
• LOG S: -4.59
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3