2-ethyl-9-methanesulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase ID: 575913
• Molecular Formular: C18H28N2O2S
• Molecular Mass: 336.49212
• Monoisotopic Mass: 336.18714915
• SMILES: S(=O)(=O)(N1CCC2(CC(CN(C2)CC)c2ccccc2)CC1)C
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)S(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C18H28N2O2S/c1-3-19-14-17(16-7-5-4-6-8-16)13-18(15-19)9-11-20(12-10-18)23(2,21)22/h4-8,17H,3,9-15H2,1-2H3
• InChIKey: GNJDPNMXYKDHRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-9-methanesulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-ethyl-9-methanesulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• Synonyms: 2-ethyl-9-(methylsulfonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6273232
• LogD (pH = 7.4): -0.06457023
• Log P: 1.6041309
• Molar Refractivity: 94.7121 cm^3
• Polarizability: 37.72555 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.2
• LOG S: -3.38
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2