7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 607242
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)CCc1c([nH]nc1C)C)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H20N4O3/c1-9-11(10(2)18-17-9)3-4-13(21)19-6-5-15(8-19)7-12(20)16-14(15)22/h3-8H2,1-2H3,(H,17,18)(H,16,20,22)
• InChIKey: SYSFDLULBZHKGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.80254745
• LogD (pH = 7.4): -0.79998934
• Log P: -0.7991102
• Molar Refractivity: 80.1495 cm^3
• Polarizability: 30.190134 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.16
• LOG S: -2.69
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 3