8-(5-carboxypyridin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 458262
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: N1(c2ncc(C(=O)O)cc2)CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C15H19N3O4/c19-13(20)10-1-2-12(16-8-10)18-5-3-15(4-6-18)7-11(14(21)22)17-9-15/h1-2,8,11,17H,3-7,9H2,(H,19,20)(H,21,22)
• InChIKey: QESXUVJBWXBCQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-carboxypyridin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(5-carboxypyridin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(5-carboxy-2-pyridinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2414755
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.0659356
• LogD (pH = 7.4): -4.8477955
• Log P: -3.9712207
• Molar Refractivity: 79.3702 cm^3
• Polarizability: 30.134367 Å^3
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.13
• LOG S: -3.61
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 3