2-[2-(methylsulfanyl)acetyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 351154
• Molecular Formular: C17H23N3O2S
• Molecular Mass: 333.44842
• Monoisotopic Mass: 333.15109799
• SMILES: C12(C(=O)N(Cc3cnccc3)CCC2)CN(C(=O)CSC)CC1
• Canonical SMILES: CSCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccnc1
• InChI: InChI=1S/C17H23N3O2S/c1-23-12-15(21)20-9-6-17(13-20)5-3-8-19(16(17)22)11-14-4-2-7-18-10-14/h2,4,7,10H,3,5-6,8-9,11-13H2,1H3
• InChIKey: LGEFAJFXHITQFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(methylsulfanyl)acetyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[2-(methylsulfanyl)acetyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(methylthio)acetyl]-7-(3-pyridinylmethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.41707364
• LogD (pH = 7.4): 0.48833853
• Log P: 0.48934817
• Molar Refractivity: 91.8081 cm^3
• Polarizability: 35.556625 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.17
• LOG S: -1.85
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3