2-[3-(methylsulfanyl)propanoyl]-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 713571
• Molecular Formular: C22H32N2O2S
• Molecular Mass: 388.56668
• Monoisotopic Mass: 388.21844927
• SMILES: C12(C(=O)N(Cc3ccc(cc3)C(C)C)CCC2)CN(C(=O)CCSC)CC1
• Canonical SMILES: CSCCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H32N2O2S/c1-17(2)19-7-5-18(6-8-19)15-23-12-4-10-22(21(23)26)11-13-24(16-22)20(25)9-14-27-3/h5-8,17H,4,9-16H2,1-3H3
• InChIKey: QWHVDMAPVZYNFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(methylsulfanyl)propanoyl]-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(4-isopropylphenyl)methyl]-2-[3-(methylsulfanyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(4-isopropylbenzyl)-2-[3-(methylthio)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 3.396598
• LogD (pH = 7.4): 3.3965983
• Log P: 3.3965983
• Molar Refractivity: 112.7568 cm^3
• Polarizability: 43.731056 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.36
• LOG S: -4.72
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2