7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 619960
• Molecular Formular: C13H11ClF3N3O2
• Molecular Mass: 333.6935496
• Monoisotopic Mass: 333.04918895
• SMILES: C12(C(=O)NC(=O)C1)CN(c1ncc(C(F)(F)F)cc1Cl)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C13H11ClF3N3O2/c14-8-3-7(13(15,16)17)5-18-10(8)20-2-1-12(6-20)4-9(21)19-11(12)22/h3,5H,1-2,4,6H2,(H,19,21,22)
• InChIKey: OVRHAGBXNKCFIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.11027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.80514
• LogD (pH = 7.4): 1.8014277
• Log P: 1.80977
• Molar Refractivity: 72.5604 cm^3
• Polarizability: 26.638487 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -3.6
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2