2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(propylsulfanyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 760493
• Molecular Formular: C20H30N4O2S
• Molecular Mass: 390.5428
• Monoisotopic Mass: 390.20894722
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CSCCC)CC2)Cc1ncc(nc1)C
• Canonical SMILES: CCCSCC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C20H30N4O2S/c1-3-10-27-14-19(26)23-8-6-20(7-9-23)5-4-18(25)24(15-20)13-17-12-21-16(2)11-22-17/h11-12H,3-10,13-15H2,1-2H3
• InChIKey: HKGKQQAWLQTRHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(propylsulfanyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(propylsulfanyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[(5-methylpyrazin-2-yl)methyl]-9-[(propylthio)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1926893
• LogD (pH = 7.4): 0.19270429
• Log P: 0.19270448
• Molar Refractivity: 107.5915 cm^3
• Polarizability: 41.95651 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.25
• LOG S: -3.12
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6