8-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 849490
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: c1(n(cnc1)C1CCCCC1)CN1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)Cc2cncn2C2CCCCC2)CCC1=O
• InChI: InChI=1S/C21H34N4O/c1-2-24-16-21(11-9-20(24)26)10-6-12-23(15-21)14-19-13-22-17-25(19)18-7-4-3-5-8-18/h13,17-18H,2-12,14-16H2,1H3
• InChIKey: BQVGPAKXYDRDAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[(3-cyclohexylimidazol-4-yl)methyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.21413998
• LogD (pH = 7.4): 1.4237183
• Log P: 2.136379
• Molar Refractivity: 105.1006 cm^3
• Polarizability: 40.754913 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: 2.24
• LOG S: -3.73
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4