7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methoxyacetyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 464465
• Molecular Formular: C20H28N2O5
• Molecular Mass: 376.44672
• Monoisotopic Mass: 376.19982201
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C20H28N2O5/c1-25-13-17(23)22-11-9-20(14-22)8-5-10-21(19(20)24)12-15-6-4-7-16(26-2)18(15)27-3/h4,6-7H,5,8-14H2,1-3H3
• InChIKey: OTZAQICKENWJAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methoxyacetyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methoxyacetyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(2,3-dimethoxybenzyl)-2-(methoxyacetyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 1.02
• LOG S: -2.82

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 19.827122
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.60398173
• LogD (pH = 7.4): 0.6039819
• Log P: 0.6039819
• Molar Refractivity: 100.8646 cm^3
• Polarizability: 39.1525 Å^3
• Polar Surface Area: 68.31 Å^2