7-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 536237
• Molecular Formular: C13H14ClN3O3
• Molecular Mass: 295.72156
• Monoisotopic Mass: 295.072369
• SMILES: c1(C(=O)N2CC3(C(=O)NC(=O)C3)CC2)n(cc(c1)Cl)C
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1cc(cn1C)Cl
• InChI: InChI=1S/C13H14ClN3O3/c1-16-6-8(14)4-9(16)11(19)17-3-2-13(7-17)5-10(18)15-12(13)20/h4,6H,2-3,5,7H2,1H3,(H,15,18,20)
• InChIKey: UAEGGIUJSCREEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.860259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.031372525
• LogD (pH = 7.4): -0.03283893
• Log P: -0.03135373
• Molar Refractivity: 72.4063 cm^3
• Polarizability: 27.389395 Å^3
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.96
• LOG S: -1.8
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 1