2-methyl-8-(thiophene-3-sulfonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 673450
• Molecular Formular: C13H18N2O3S2
• Molecular Mass: 314.42362
• Monoisotopic Mass: 314.07588445
• SMILES: S(=O)(=O)(c1ccsc1)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)S(=O)(=O)c1cscc1
• InChI: InChI=1S/C13H18N2O3S2/c1-14-10-13(8-12(14)16)3-5-15(6-4-13)20(17,18)11-2-7-19-9-11/h2,7,9H,3-6,8,10H2,1H3
• InChIKey: LKIYBAPFVLXLHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-(thiophene-3-sulfonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-methyl-8-(thiophene-3-sulfonyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-methyl-8-(3-thienylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.24704519
• LogD (pH = 7.4): 0.24704535
• Log P: 0.24704535
• Molar Refractivity: 77.6762 cm^3
• Polarizability: 30.695522 Å^3
• Polar Surface Area: 57.69 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: 1.19
• LOG S: -2.51
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1