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

• ChemBase ID: 844637
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: n1c(C(=O)O)cncc1N1CCC2(CN(C(C(=O)O)C2)CCC)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)c1cncc(n1)C(=O)O
• InChI: InChI=1S/C17H24N4O4/c1-2-5-21-11-17(8-13(21)16(24)25)3-6-20(7-4-17)14-10-18-9-12(19-14)15(22)23/h9-10,13H,2-8,11H2,1H3,(H,22,23)(H,24,25)
• InChIKey: BELNFRXDRHUGPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2203523
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.7585697
• LogD (pH = 7.4): -4.485228
• Log P: -1.5277132
• Molar Refractivity: 91.4086 cm^3
• Polarizability: 34.778862 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.3
• LOG S: -4.07
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 5