8-(3,5-dichloropyridin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 589417
• Molecular Formular: C14H15Cl2N3O3
• Molecular Mass: 344.1932
• Monoisotopic Mass: 343.04904672
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1ncc(cc1Cl)Cl)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1ncc(cc1Cl)Cl)C(=O)O
• InChI: InChI=1S/C14H15Cl2N3O3/c15-8-5-10(16)12(17-7-8)19-3-1-14(2-4-19)9(13(21)22)6-11(20)18-14/h5,7,9H,1-4,6H2,(H,18,20)(H,21,22)
• InChIKey: HOOBHLPDCWBCSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3,5-dichloropyridin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(3,5-dichloropyridin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(3,5-dichloro-2-pyridinyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7833123
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5296694
• LogD (pH = 7.4): -2.060862
• Log P: 0.9818511
• Molar Refractivity: 81.9492 cm^3
• Polarizability: 31.375698 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -2.93
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 2