3-(2-methoxybenzenesulfonyl)-9-methyl-3,9-diazaspiro[5.6]dodecane

• ChemBase ID: 635664
• Molecular Formular: C18H28N2O3S
• Molecular Mass: 352.49152
• Monoisotopic Mass: 352.18206377
• SMILES: S(=O)(=O)(c1c(OC)cccc1)N1CCC2(CC1)CCN(CCC2)C
• Canonical SMILES: COc1ccccc1S(=O)(=O)N1CCC2(CC1)CCCN(CC2)C
• InChI: InChI=1S/C18H28N2O3S/c1-19-12-5-8-18(9-13-19)10-14-20(15-11-18)24(21,22)17-7-4-3-6-16(17)23-2/h3-4,6-7H,5,8-15H2,1-2H3
• InChIKey: RJFRMIXABLJLER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxybenzenesulfonyl)-9-methyl-3,9-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 3-(2-methoxybenzenesulfonyl)-9-methyl-3,9-diazaspiro[5.6]dodecane
• Synonyms: 3-[(2-methoxyphenyl)sulfonyl]-9-methyl-3,9-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4765683
• LogD (pH = 7.4): -0.67354304
• Log P: 1.9940622
• Molar Refractivity: 96.7641 cm^3
• Polarizability: 38.448147 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.85
• LOG S: -3.2
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2