2-ethyl-4-phenyl-9-(1H-pyrrole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 653907
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)c1c[nH]cc1)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2c[nH]cc2)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-2-24-16-22(14-19(21(24)27)17-6-4-3-5-7-17)9-12-25(13-10-22)20(26)18-8-11-23-15-18/h3-8,11,15,19,23H,2,9-10,12-14,16H2,1H3
• InChIKey: FLRXCYJQWAAITF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-phenyl-9-(1H-pyrrole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-4-phenyl-9-(1H-pyrrole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-4-phenyl-9-(1H-pyrrol-3-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708236
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2692637
• LogD (pH = 7.4): 2.269264
• Log P: 2.269264
• Molar Refractivity: 106.2688 cm^3
• Polarizability: 40.472065 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.32
• LOG S: -2.99
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3