2-methyl-8-{[3-(methylsulfanyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 638043
• Molecular Formular: C17H24N2OS
• Molecular Mass: 304.45026
• Monoisotopic Mass: 304.1609344
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cc(SC)ccc1)CC2)C
• Canonical SMILES: CSc1cccc(c1)CN1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C17H24N2OS/c1-18-13-17(11-16(18)20)6-8-19(9-7-17)12-14-4-3-5-15(10-14)21-2/h3-5,10H,6-9,11-13H2,1-2H3
• InChIKey: BTNHQXLZBQIKLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-{[3-(methylsulfanyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-methyl-8-{[3-(methylsulfanyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-methyl-8-[3-(methylthio)benzyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.93136233
• LogD (pH = 7.4): 0.81093335
• Log P: 1.9828345
• Molar Refractivity: 89.9207 cm^3
• Polarizability: 34.907883 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: 2.21
• LOG S: -3.31
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3