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

• ChemBase ID: 830819
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1ncc[nH]1)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2ncc[nH]2)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-2-25-16-21(14-18(20(25)26)17-6-4-3-5-7-17)8-12-24(13-9-21)15-19-22-10-11-23-19/h3-7,10-11,18H,2,8-9,12-16H2,1H3,(H,22,23)
• InChIKey: VRQXFWLPMOCTSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.61849
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22977082
• LogD (pH = 7.4): 1.577355
• Log P: 1.7874806
• Molar Refractivity: 103.4627 cm^3
• Polarizability: 40.11311 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -3.67
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4