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

• ChemBase ID: 589481
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)CCc1nccnc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)CCc1cnccn1)C(=O)O
• InChI: InChI=1S/C16H20N4O4/c21-13-9-12(15(23)24)16(19-13)3-7-20(8-4-16)14(22)2-1-11-10-17-5-6-18-11/h5-6,10,12H,1-4,7-9H2,(H,19,21)(H,23,24)
• InChIKey: QIWHGSGUSOINDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0624413
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.755804
• LogD (pH = 7.4): -5.4282765
• Log P: -2.3060086
• Molar Refractivity: 82.541 cm^3
• Polarizability: 32.226875 Å^3
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.03
• LOG S: -1.2
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 4