7-propyl-2-[2-(pyrimidin-2-ylsulfanyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 699583
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: C12(C(=O)N(CCC2)CCC)CN(C(=O)CSc2ncccn2)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)CSc1ncccn1
• InChI: InChI=1S/C17H24N4O2S/c1-2-9-20-10-3-5-17(15(20)23)6-11-21(13-17)14(22)12-24-16-18-7-4-8-19-16/h4,7-8H,2-3,5-6,9-13H2,1H3
• InChIKey: RDQQPJNNHOONJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-propyl-2-[2-(pyrimidin-2-ylsulfanyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-propyl-2-[2-(pyrimidin-2-ylsulfanyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-propyl-2-[(pyrimidin-2-ylthio)acetyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.72263
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9949719
• LogD (pH = 7.4): 0.9950361
• Log P: 0.99503696
• Molar Refractivity: 95.1605 cm^3
• Polarizability: 36.540462 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.79
• LOG S: -3.27
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5