2-{1'-[3-(methylsulfanyl)propanoyl]-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide

• ChemBase ID: 536705
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(C(=O)CCSC)CC2
• Canonical SMILES: CSCCC(=O)N1CCC2(C1)c1ccccc1N(C2=O)CC(=O)N
• InChI: InChI=1S/C17H21N3O3S/c1-24-9-6-15(22)19-8-7-17(11-19)12-4-2-3-5-13(12)20(16(17)23)10-14(18)21/h2-5H,6-11H2,1H3,(H2,18,21)
• InChIKey: JSNWUCMQYFNTRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.607136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.054362413
• LogD (pH = 7.4): -0.054362338
• Log P: -0.05436234
• Molar Refractivity: 92.8054 cm^3
• Polarizability: 35.82786 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.69
• LOG S: -2.32
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 5