2-(4-ethoxybenzenesulfonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 752816
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(CCC2)C)CC1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)S(=O)(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C17H24N2O4S/c1-3-23-14-5-7-15(8-6-14)24(21,22)19-12-10-17(13-19)9-4-11-18(2)16(17)20/h5-8H,3-4,9-13H2,1-2H3
• InChIKey: JORWUNSOAGSCAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxybenzenesulfonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(4-ethoxybenzenesulfonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(4-ethoxyphenyl)sulfonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.06
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 2.68

JChem

• Molar Refractivity: 91.834 cm^3
• Polarizability: 36.323215 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1776743
• LogD (pH = 7.4): 1.1776744
• Log P: 1.1776744