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

• ChemBase ID: 737247
• Molecular Formular: C17H26N2O2S
• Molecular Mass: 322.46554
• Monoisotopic Mass: 322.17149908
• SMILES: S(=O)(=O)(N1CCC2(CC(CN(C2)C)c2ccccc2)CC1)C
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)S(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C17H26N2O2S/c1-18-13-16(15-6-4-3-5-7-15)12-17(14-18)8-10-19(11-9-17)22(2,20)21/h3-7,16H,8-14H2,1-2H3
• InChIKey: NRLBWNSJIVJOTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8624352
• LogD (pH = 7.4): -0.2001317
• Log P: 1.2473229
• Molar Refractivity: 89.9635 cm^3
• Polarizability: 35.88383 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.66
• LOG S: -2.81
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1