7-(2-ethoxybenzoyl)-2-[(2-methyl-1H-imidazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 769773
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: C(=O)(N1CC2(CN(Cc3nc([nH]c3)C)CC2)CCC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C(=O)N1CCCC2(C1)CCN(C2)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C22H30N4O2/c1-3-28-20-8-5-4-7-19(20)21(27)26-11-6-9-22(16-26)10-12-25(15-22)14-18-13-23-17(2)24-18/h4-5,7-8,13H,3,6,9-12,14-16H2,1-2H3,(H,23,24)
• InChIKey: RBXMPJDMSRWDNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-ethoxybenzoyl)-2-[(2-methyl-1H-imidazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-(2-ethoxybenzoyl)-2-[(2-methyl-1H-imidazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2-ethoxybenzoyl)-2-[(2-methyl-1H-imidazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.44261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28424734
• LogD (pH = 7.4): 1.3036345
• Log P: 1.828697
• Molar Refractivity: 110.4091 cm^3
• Polarizability: 42.333733 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -2.85
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5