7-[(2,3-dimethoxyphenyl)methyl]-2-(pyrazin-2-yl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 842113
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(c2nccnc2)CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)c1cnccn1
• InChI: InChI=1S/C21H28N4O2/c1-26-18-6-3-5-17(20(18)27-2)14-24-11-4-7-21(15-24)8-12-25(16-21)19-13-22-9-10-23-19/h3,5-6,9-10,13H,4,7-8,11-12,14-16H2,1-2H3
• InChIKey: BXVXJPLQQGUGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(pyrazin-2-yl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(pyrazin-2-yl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2,3-dimethoxybenzyl)-2-(2-pyrazinyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 2.3
• LOG S: -2.84
• Polar Surface Area: 50.72 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.3179193
• LogD (pH = 7.4): 1.4510705
• Log P: 2.1973152
• Molar Refractivity: 106.8069 cm^3
• Polarizability: 40.945183 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 5