8-(6-carboxypyrazin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 705740
• Molecular Formular: C14H18N4O4
• Molecular Mass: 306.31712
• Monoisotopic Mass: 306.13280508
• SMILES: n1c(C(=O)O)cncc1N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)c1cncc(n1)C(=O)O
• InChI: InChI=1S/C14H18N4O4/c19-12(20)9-5-14(8-16-9)1-3-18(4-2-14)11-7-15-6-10(17-11)13(21)22/h6-7,9,16H,1-5,8H2,(H,19,20)(H,21,22)
• InChIKey: YVYRMUDSRXQSLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-carboxypyrazin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(6-carboxypyrazin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(6-carboxy-2-pyrazinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2353266
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.7292786
• LogD (pH = 7.4): -5.46335
• Log P: -2.5345004
• Molar Refractivity: 76.8413 cm^3
• Polarizability: 29.301449 Å^3
• Polar Surface Area: 115.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -1.15
• LOG S: -2.52
• Polar Surface Area: 115.65 Å^2
• Rotatable Bonds: 3