4-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid

• ChemBase ID: 436636
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(c1cc(C(=O)O)ncc1)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)c1ccnc(c1)C(=O)O)O
• InChI: InChI=1S/C16H22N2O5/c19-7-8-23-14-10-13(20)16(14)2-5-18(6-3-16)11-1-4-17-12(9-11)15(21)22/h1,4,9,13-14,19-20H,2-3,5-8,10H2,(H,21,22)/t13-,14+/m1/s1
• InChIKey: GNLOKYBCHDJYFK-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid
• Synonyms: 4-[(1R*,3S*)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]non-7-yl]-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1923625
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.9360185
• LogD (pH = 7.4): -1.952089
• Log P: -1.936567
• Molar Refractivity: 83.2093 cm^3
• Polarizability: 31.883968 Å^3
• Polar Surface Area: 103.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.92
• LOG S: -0.77
• Polar Surface Area: 103.12 Å^2
• Rotatable Bonds: 5