2-[(5-methylpyrazin-2-yl)methyl]-8-[2-(propylsulfanyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 705444
• Molecular Formular: C20H30N4O2S
• Molecular Mass: 390.5428
• Monoisotopic Mass: 390.20894722
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CSCCC)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: CCCSCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C20H30N4O2S/c1-3-9-27-13-19(26)23-8-4-6-20(14-23)7-5-18(25)24(15-20)12-17-11-21-16(2)10-22-17/h10-11H,3-9,12-15H2,1-2H3
• InChIKey: DGDKVHCQNIQRER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methylpyrazin-2-yl)methyl]-8-[2-(propylsulfanyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[(5-methylpyrazin-2-yl)methyl]-8-[2-(propylsulfanyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[(5-methylpyrazin-2-yl)methyl]-8-[(propylthio)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.37
• LOG S: -3.22
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 107.4375 cm^3
• Polarizability: 41.95651 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.34859675
• LogD (pH = 7.4): 0.34861174
• Log P: 0.34861195