7-[(2,3-dimethoxyphenyl)methyl]-2-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 469050
• Molecular Formular: C24H36N4O2
• Molecular Mass: 412.56824
• Monoisotopic Mass: 412.28382641
• SMILES: c1([nH]c(nc1C)CC)CN1CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1cccc(c1OC)CN1CCCC2(C1)CCN(C2)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C24H36N4O2/c1-5-22-25-18(2)20(26-22)15-28-13-11-24(17-28)10-7-12-27(16-24)14-19-8-6-9-21(29-3)23(19)30-4/h6,8-9H,5,7,10-17H2,1-4H3,(H,25,26)
• InChIKey: ABJDURDDKUAGKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-dimethoxyphenyl)methyl]-2-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(2,3-dimethoxyphenyl)methyl]-2-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2,3-dimethoxybenzyl)-2-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.383164
• LogD (pH = 7.4): 0.82896113
• Log P: 2.6280572
• Molar Refractivity: 121.4127 cm^3
• Polarizability: 47.153248 Å^3
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.32
• LOG S: -3.22
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 4