1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase ID: 491399
• Molecular Formular: C19H28N2OS
• Molecular Mass: 332.50342
• Monoisotopic Mass: 332.19223453
• SMILES: N1(C(=O)CSC)CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CSCC(=O)N1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C19H28N2OS/c1-20-13-17(16-6-4-3-5-7-16)12-19(15-20)8-10-21(11-9-19)18(22)14-23-2/h3-7,17H,8-15H2,1-2H3
• InChIKey: DCHISBGNHRIWIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(methylsulfanyl)ethanone
• Synonyms: 2-methyl-9-[(methylthio)acetyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.9823502
• LogD (pH = 7.4): 0.39908817
• Log P: 2.3658588
• Molar Refractivity: 98.8427 cm^3
• Polarizability: 38.541924 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.21
• LOG S: -4.37
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3