1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase ID: 626209
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1(C(=O)Cn2cncc2)CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)Cn1cncc1)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-2-24-15-20(19-6-4-3-5-7-19)14-22(17-24)8-11-26(12-9-22)21(27)16-25-13-10-23-18-25/h3-7,10,13,18,20H,2,8-9,11-12,14-17H2,1H3
• InChIKey: DEGSPVCGBGXQNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(imidazol-1-yl)ethanone
• Synonyms: 2-ethyl-9-(1H-imidazol-1-ylacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.0434444
• LogD (pH = 7.4): -0.37454277
• Log P: 1.888873
• Molar Refractivity: 108.4615 cm^3
• Polarizability: 41.880585 Å^3
• Polar Surface Area: 41.37 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: 2.81
• LOG S: -4.27
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4