3-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 690375
• Molecular Formular: C18H23NO3S
• Molecular Mass: 333.44512
• Monoisotopic Mass: 333.1398646
• SMILES: S1(=O)(=O)CC(C(=O)N2CCC3(c4c(CC3)cccc4)CC2)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C18H23NO3S/c20-17(15-6-12-23(21,22)13-15)19-10-8-18(9-11-19)7-5-14-3-1-2-4-16(14)18/h1-4,15H,5-13H2
• InChIKey: BVFZNVNSEZEPIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1λ^6-thiolane-1,1-dione
• Synonyms: 1'-[(1,1-dioxidotetrahydro-3-thienyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0491972
• LogD (pH = 7.4): 1.0491974
• Log P: 1.0491974
• Molar Refractivity: 90.1092 cm^3
• Polarizability: 35.551502 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.84
• LOG S: -3.2
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1