7-[4-methyl-3-(1H-pyrrol-1-yl)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 730554
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)c1cc(n3cccc3)c(cc1)C)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1ccc(c(c1)n1cccc1)C
• InChI: InChI=1S/C19H19N3O3/c1-13-4-5-14(10-15(13)21-7-2-3-8-21)17(24)22-9-6-19(12-22)11-16(23)20-18(19)25/h2-5,7-8,10H,6,9,11-12H2,1H3,(H,20,23,25)
• InChIKey: RLRDQHHXTACRNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-methyl-3-(1H-pyrrol-1-yl)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[4-methyl-3-(pyrrol-1-yl)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[4-methyl-3-(1H-pyrrol-1-yl)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6159697
• LogD (pH = 7.4): 1.6151445
• Log P: 1.6159803
• Molar Refractivity: 102.8621 cm^3
• Polarizability: 35.62667 Å^3
• Polar Surface Area: 71.41 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: 0.94
• LOG S: -2.52
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 2