2-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}acetic acid

• ChemBase ID: 843156
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: N1(C(=O)CCC2(C1)CN(CC(=O)O)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: OC(=O)CN1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C17H24N4O3/c1-13-7-19-14(8-18-13)9-21-12-17(5-3-15(21)22)4-2-6-20(11-17)10-16(23)24/h7-8H,2-6,9-12H2,1H3,(H,23,24)
• InChIKey: QFOXRSINHLNQJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}acetic acid
• IUPAC Traditional name: {8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}acetic acid
• Synonyms: {8-[(5-methyl-2-pyrazinyl)methyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 1.5596465
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.519653
• LogD (pH = 7.4): -3.5229049
• Log P: -3.5197203
• Molar Refractivity: 87.4489 cm^3
• Polarizability: 34.229507 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: -0.1
• LOG S: -4.92