7-methyl-2-[3-(methylsulfanyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 571063
• Molecular Formular: C13H22N2O2S
• Molecular Mass: 270.39098
• Monoisotopic Mass: 270.14019895
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CCSC)CC1
• Canonical SMILES: CSCCC(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C13H22N2O2S/c1-14-7-3-5-13(12(14)17)6-8-15(10-13)11(16)4-9-18-2/h3-10H2,1-2H3
• InChIKey: CZEWZCDKBBBNGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-[3-(methylsulfanyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-methyl-2-[3-(methylsulfanyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-methyl-2-[3-(methylthio)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4271158
• LogD (pH = 7.4): 0.42711613
• Log P: 0.42711616
• Molar Refractivity: 73.9534 cm^3
• Polarizability: 28.710144 Å^3
• Polar Surface Area: 40.62 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: 0.2
• LOG S: -1.43
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2