2-{1'-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide

• ChemBase ID: 503530
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(Cc1c(nn(c1)CC)C)CC2
• Canonical SMILES: CCn1nc(c(c1)CN1CCC2(C1)c1ccccc1N(C2=O)CC(=O)N)C
• InChI: InChI=1S/C20H25N5O2/c1-3-24-11-15(14(2)22-24)10-23-9-8-20(13-23)16-6-4-5-7-17(16)25(19(20)27)12-18(21)26/h4-7,11H,3,8-10,12-13H2,1-2H3,(H2,21,26)
• InChIKey: XNJFAYRPCIQOBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1'-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide
• IUPAC Traditional name: 2-{1'-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide
• Synonyms: 2-[1'-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-oxospiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.913912
• LogD (pH = 7.4): -1.3338236
• Log P: 0.3011113
• Molar Refractivity: 114.3091 cm^3
• Polarizability: 39.30033 Å^3
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: -2.4
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 5