2-({3-azaspiro[5.5]undecan-9-yl}amino)-N-methylethane-1-sulfonamide

• ChemBase ID: 746030
• Molecular Formular: C13H27N3O2S
• Molecular Mass: 289.43738
• Monoisotopic Mass: 289.18239812
• SMILES: S(=O)(=O)(CCNC1CCC2(CC1)CCNCC2)NC
• Canonical SMILES: CNS(=O)(=O)CCNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C13H27N3O2S/c1-14-19(17,18)11-10-16-12-2-4-13(5-3-12)6-8-15-9-7-13/h12,14-16H,2-11H2,1H3
• InChIKey: KMTDOGVTHINZOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-azaspiro[5.5]undecan-9-yl}amino)-N-methylethane-1-sulfonamide
• IUPAC Traditional name: 2-{3-azaspiro[5.5]undecan-9-ylamino}-N-methylethanesulfonamide
• Synonyms: 2-(3-azaspiro[5.5]undec-9-ylamino)-N-methylethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.710162
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.6281095
• LogD (pH = 7.4): -4.8538756
• Log P: -0.44193456
• Molar Refractivity: 77.0799 cm^3
• Polarizability: 31.585917 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.39
• LOG S: -0.64
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4