7-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 690783
• Molecular Formular: C13H15ClN4O3
• Molecular Mass: 310.7362
• Monoisotopic Mass: 310.08326804
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)CCn1ncc(c1)Cl)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C13H15ClN4O3/c14-9-6-15-18(7-9)3-1-11(20)17-4-2-13(8-17)5-10(19)16-12(13)21/h6-7H,1-5,8H2,(H,16,19,21)
• InChIKey: YPCSAECLXYHGRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[3-(4-chloropyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.76966715
• LogD (pH = 7.4): -0.77047783
• Log P: -0.7696418
• Molar Refractivity: 85.3045 cm^3
• Polarizability: 28.663998 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.12
• LOG S: -2.35
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3