8-[(3-methylpyrazin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 434003
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1nccnc1C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1nccnc1C)C(=O)O
• InChI: InChI=1S/C15H20N4O3/c1-10-12(17-5-4-16-10)9-19-6-2-15(3-7-19)11(14(21)22)8-13(20)18-15/h4-5,11H,2-3,6-9H2,1H3,(H,18,20)(H,21,22)
• InChIKey: QPCZSLURAUOHPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3-methylpyrazin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[(3-methylpyrazin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[(3-methyl-2-pyrazinyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3059042
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.441827
• LogD (pH = 7.4): -4.8183246
• Log P: -4.4398723
• Molar Refractivity: 78.0526 cm^3
• Polarizability: 30.566618 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.77
• LOG S: -1.22
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 3