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

• ChemBase ID: 434075
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: N1(C(=O)Cc2cnccc2)CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1cccc(c1OC)CN1CCCC2(C1)CCN(C2)C(=O)Cc1cccnc1
• InChI: InChI=1S/C24H31N3O3/c1-29-21-8-3-7-20(23(21)30-2)16-26-12-5-9-24(17-26)10-13-27(18-24)22(28)14-19-6-4-11-25-15-19/h3-4,6-8,11,15H,5,9-10,12-14,16-18H2,1-2H3
• InChIKey: VTSLKVUVEHDOGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(pyridin-3-yl)ethanone
• Synonyms: 7-(2,3-dimethoxybenzyl)-2-(3-pyridinylacetyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6308919
• LogD (pH = 7.4): 1.2198281
• Log P: 1.9906441
• Molar Refractivity: 117.1449 cm^3
• Polarizability: 45.588955 Å^3
• Polar Surface Area: 54.9 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: 3.47
• LOG S: -2.55
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 4