2-[1'-(2-methylbenzoyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide

• ChemBase ID: 759459
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(C(=O)c1c(C)cccc1)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)C(=O)c1ccccc1C
• InChI: InChI=1S/C21H21N3O3/c1-14-6-2-3-7-15(14)19(26)23-11-10-21(13-23)16-8-4-5-9-17(16)24(20(21)27)12-18(22)25/h2-9H,10-13H2,1H3,(H2,22,25)
• InChIKey: PIVJJZCJGLVOEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1'-(2-methylbenzoyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
• IUPAC Traditional name: 2-[1'-(2-methylbenzoyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
• Synonyms: 2-[1'-(2-methylbenzoyl)-2-oxospiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.448336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.25509
• LogD (pH = 7.4): 1.2550902
• Log P: 1.2550902
• Molar Refractivity: 101.4359 cm^3
• Polarizability: 38.362545 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.0
• LOG S: -2.7
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3