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

• ChemBase ID: 656052
• Molecular Formular: C21H28N4OS
• Molecular Mass: 384.53822
• Monoisotopic Mass: 384.19838254
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1sc(cc1)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)Cc2ccc(s2)C)CCC1=O
• InChI: InChI=1S/C21H28N4OS/c1-16-10-23-18(11-22-16)12-25-15-21(8-6-20(25)26)7-3-9-24(14-21)13-19-5-4-17(2)27-19/h4-5,10-11H,3,6-9,12-15H2,1-2H3
• InChIKey: AFFGXXLKJJYLBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2154665
• LogD (pH = 7.4): 0.34751132
• Log P: 2.015806
• Molar Refractivity: 107.9231 cm^3
• Polarizability: 41.839138 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.83
• LOG S: -3.57
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4