1,4-dimethyl-9-(propane-1-sulfonyl)-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 854459
• Molecular Formular: C13H27N3O2S
• Molecular Mass: 289.43738
• Monoisotopic Mass: 289.18239812
• SMILES: S(=O)(=O)(N1CCC2(N(CCN(C2)C)C)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C13H27N3O2S/c1-4-11-19(17,18)16-7-5-13(6-8-16)12-14(2)9-10-15(13)3/h4-12H2,1-3H3
• InChIKey: JWGAKOOGOZPNME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-9-(propane-1-sulfonyl)-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 1,4-dimethyl-9-(propane-1-sulfonyl)-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 1,4-dimethyl-9-(propylsulfonyl)-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 78.6475 cm^3
• Polarizability: 31.585917 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.9700634
• LogD (pH = 7.4): -1.1972331
• Log P: -0.25868338

供应商提供(Chembridge)

• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: 0.91
• LOG S: -1.08