2-{1'-[(6-methylpyridin-2-yl)methyl]-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide

• ChemBase ID: 671306
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(Cc1nc(ccc1)C)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)Cc1cccc(n1)C
• InChI: InChI=1S/C20H22N4O2/c1-14-5-4-6-15(22-14)11-23-10-9-20(13-23)16-7-2-3-8-17(16)24(19(20)26)12-18(21)25/h2-8H,9-13H2,1H3,(H2,21,25)
• InChIKey: HIYLMDMWINBEIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1'-[(6-methylpyridin-2-yl)methyl]-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide
• IUPAC Traditional name: 2-{1'-[(6-methylpyridin-2-yl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide
• Synonyms: 2-[1'-[(6-methyl-2-pyridinyl)methyl]-2-oxospiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 0.64
• LOG S: -1.0
• Polar Surface Area: 79.53 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.574062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3826666
• LogD (pH = 7.4): -0.6147614
• Log P: 0.38024276
• Molar Refractivity: 97.978 cm^3
• Polarizability: 37.987877 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4