1'-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 765694
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: C12(C(=O)Nc3c1cccc3)CN(Cc1c(nns1)C(C)C)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)Cc1snnc1C(C)C)cccc2
• InChI: InChI=1S/C18H22N4OS/c1-12(2)16-15(24-21-20-16)10-22-9-5-8-18(11-22)13-6-3-4-7-14(13)19-17(18)23/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,19,23)
• InChIKey: RWYJVIVBDYHGDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC Traditional name: 1'-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1H-spiro[indole-3,3'-piperidine]-2-one
• Synonyms: 1'-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]spiro[indole-3,3'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.179854
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.64498687
• LogD (pH = 7.4): 2.4147413
• Log P: 3.3906045
• Molar Refractivity: 97.5189 cm^3
• Polarizability: 36.449215 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -4.56
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3