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

• ChemBase ID: 348252
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)Cn1cncc1)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)Cn2cncc2)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-2-25-16-22(14-19(21(25)28)18-6-4-3-5-7-18)8-11-26(12-9-22)20(27)15-24-13-10-23-17-24/h3-7,10,13,17,19H,2,8-9,11-12,14-16H2,1H3
• InChIKey: NTTNWWMIPQUWCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5911758
• LogD (pH = 7.4): 1.0556095
• Log P: 1.1149862
• Molar Refractivity: 108.1899 cm^3
• Polarizability: 41.63444 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.79
• LOG S: -3.5
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4