5-chloro-6-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]pyridine-3-carboxylic acid

• ChemBase ID: 542429
• Molecular Formular: C16H21ClN2O5
• Molecular Mass: 356.80134
• Monoisotopic Mass: 356.11389946
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(c1ncc(C(=O)O)cc1Cl)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)c1ncc(cc1Cl)C(=O)O)O
• InChI: InChI=1S/C16H21ClN2O5/c17-11-7-10(15(22)23)9-18-14(11)19-3-1-16(2-4-19)12(21)8-13(16)24-6-5-20/h7,9,12-13,20-21H,1-6,8H2,(H,22,23)/t12-,13+/m1/s1
• InChIKey: XSVOKRCCRFQYPO-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-6-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]pyridine-3-carboxylic acid
• Synonyms: 5-chloro-6-[(1R*,3S*)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]non-7-yl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8873472
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.1537876
• LogD (pH = 7.4): -2.6832345
• Log P: -0.33704826
• Molar Refractivity: 88.6996 cm^3
• Polarizability: 33.84302 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: 1.21
• LOG S: -2.83
• Polar Surface Area: 103.12 Å^2
• Rotatable Bonds: 5