2-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 324263
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)C(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C21H25N3O2/c1-15-13-18(16(2)24(15)17-7-4-3-5-8-17)19(25)23-12-10-21(14-23)9-6-11-22-20(21)26/h3-5,7-8,13H,6,9-12,14H2,1-2H3,(H,22,26)
• InChIKey: NNIJPMHBBXWSBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.398224
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3601122
• LogD (pH = 7.4): 2.3601124
• Log P: 2.3601124
• Molar Refractivity: 112.6978 cm^3
• Polarizability: 39.153248 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.23
• LOG S: -2.81
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 2