1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-methoxyethan-1-one

• ChemBase ID: 751279
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: N1(C(=O)COC)CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COCC(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C20H30N2O4/c1-24-13-18(23)22-11-9-20(15-22)8-5-10-21(14-20)12-16-6-4-7-17(25-2)19(16)26-3/h4,6-7H,5,8-15H2,1-3H3
• InChIKey: VLTOTQFRISVEIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-methoxyethanone
• Synonyms: 7-(2,3-dimethoxybenzyl)-2-(methoxyacetyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.831392
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3406465
• LogD (pH = 7.4): 0.4301864
• Log P: 1.1998552
• Molar Refractivity: 101.0333 cm^3
• Polarizability: 39.436188 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.77
• LOG S: -0.71
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 3