1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(furan-2-yl)ethane-1,2-dione

• ChemBase ID: 861162
• Molecular Formular: C23H28N2O5
• Molecular Mass: 412.47882
• Monoisotopic Mass: 412.19982201
• SMILES: C(=O)(C(=O)c1occc1)N1CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C23H28N2O5/c1-28-19-7-3-6-17(21(19)29-2)14-24-11-5-9-23(15-24)10-12-25(16-23)22(27)20(26)18-8-4-13-30-18/h3-4,6-8,13H,5,9-12,14-16H2,1-2H3
• InChIKey: QFUPBUDVEXEQNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(furan-2-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(furan-2-yl)ethane-1,2-dione
• Synonyms: 2-[7-(2,3-dimethoxybenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-1-(2-furyl)-2-oxoethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.23681356
• LogD (pH = 7.4): 1.8384902
• Log P: 2.1480565
• Molar Refractivity: 112.5828 cm^3
• Polarizability: 43.433193 Å^3
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.2
• LOG S: -2.39
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 4