7-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 429601
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C20H21N3O3/c1-13-10-16(14(2)23(13)15-6-4-3-5-7-15)18(25)22-9-8-20(12-22)11-17(24)21-19(20)26/h3-7,10H,8-9,11-12H2,1-2H3,(H,21,24,26)
• InChIKey: UNGHOWQKBVIKRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)carbonyl]-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): 1.501671
• LogD (pH = 7.4): 1.5008458
• Log P: 1.5016816
• Molar Refractivity: 108.1203 cm^3
• Polarizability: 37.39115 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: 1.4
• LOG S: -3.08
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 2