3-[(6-chloropyridin-3-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

• ChemBase ID: 265351
• Molecular Formular: C13H14ClN3O2
• Molecular Mass: 279.72216
• Monoisotopic Mass: 279.07745438
• SMILES: N1(C(=O)NC2(C1=O)CCCC2)Cc1cnc(Cl)cc1
• Canonical SMILES: Clc1ccc(cn1)CN1C(=O)NC2(C1=O)CCCC2
• InChI: InChI=1S/C13H14ClN3O2/c14-10-4-3-9(7-15-10)8-17-11(18)13(16-12(17)19)5-1-2-6-13/h3-4,7H,1-2,5-6,8H2,(H,16,19)
• InChIKey: UWVRIXWERBRHEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-chloropyridin-3-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
• IUPAC Traditional name: 3-[(6-chloropyridin-3-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
• Synonyms: 3-[(6-chloropyridin-3-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

Database IDs

• MDL Number: MFCD09813829
• PubChem SID: 164321261
• PubChem CID: 20116230

CALCULATED PROPERTIES

• Acid pKa: 10.362067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6873126
• LogD (pH = 7.4): 1.6868588
• Log P: 1.6873271
• Molar Refractivity: 70.7176 cm^3
• Polarizability: 27.124153 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.435

Product Information

• Purity: 95%