8-methanesulfonyl-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 862702
• Molecular Formular: C16H22N2O3S
• Molecular Mass: 322.42248
• Monoisotopic Mass: 322.13511357
• SMILES: S(=O)(=O)(N1CCC2(N(C(=O)C(C2)c2ccccc2)C)CC1)C
• Canonical SMILES: CN1C(=O)C(CC21CCN(CC2)S(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C16H22N2O3S/c1-17-15(19)14(13-6-4-3-5-7-13)12-16(17)8-10-18(11-9-16)22(2,20)21/h3-7,14H,8-12H2,1-2H3
• InChIKey: IRQNROCWMXDSDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methanesulfonyl-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-methanesulfonyl-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• Synonyms: 1-methyl-8-(methylsulfonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.006635079
• LogD (pH = 7.4): -0.0066349925
• Log P: -0.006634991
• Molar Refractivity: 85.037 cm^3
• Polarizability: 33.821342 Å^3
• Polar Surface Area: 57.69 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: 1.38
• LOG S: -2.73
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1