9-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 318536
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C21H31N5O/c1-23-14-15-24(2)21(17-23)8-11-25(12-9-21)16-20-22-10-13-26(20)18-4-6-19(27-3)7-5-18/h4-7,10,13H,8-9,11-12,14-17H2,1-3H3
• InChIKey: VXLNLXPJAHWBHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 9-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 9-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.9029841
• LogD (pH = 7.4): -0.8608194
• Log P: 1.3909967
• Molar Refractivity: 119.7301 cm^3
• Polarizability: 43.32837 Å^3
• Polar Surface Area: 36.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.41
• LOG S: -2.94
• Polar Surface Area: 36.77 Å^2
• Rotatable Bonds: 4