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

• ChemBase ID: 587231
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: c1(n(ccn1)CC)CN1CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)Cc1nccn1CC
• InChI: InChI=1S/C23H34N4O2/c1-4-27-14-11-24-21(27)16-26-13-10-23(18-26)9-6-12-25(17-23)15-19-7-5-8-20(28-2)22(19)29-3/h5,7-8,11,14H,4,6,9-10,12-13,15-18H2,1-3H3
• InChIKey: TYNOJWZDJUOUNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4515795
• LogD (pH = 7.4): 1.0365013
• Log P: 2.406736
• Molar Refractivity: 116.8484 cm^3
• Polarizability: 45.384308 Å^3
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.84
• LOG S: -1.93
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 4