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

• ChemBase ID: 510072
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1nc[nH]c1)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2c[nH]cn2)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-2-25-15-21(12-19(20(25)26)17-6-4-3-5-7-17)8-10-24(11-9-21)14-18-13-22-16-23-18/h3-7,13,16,19H,2,8-12,14-15H2,1H3,(H,22,23)
• InChIKey: ICEDQOHAVPYQPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20411362
• LogD (pH = 7.4): 1.3410527
• Log P: 1.795786
• Molar Refractivity: 103.6135 cm^3
• Polarizability: 40.112305 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: 1.73
• LOG S: -3.25
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4