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

• ChemBase ID: 681773
• Molecular Formular: C24H30N2O4
• Molecular Mass: 410.506
• Monoisotopic Mass: 410.22055745
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)Cc1cccc(c1)O
• InChI: InChI=1S/C24H30N2O4/c1-29-21-9-4-7-19(22(21)30-2)16-26-12-5-10-24(23(26)28)11-13-25(17-24)15-18-6-3-8-20(27)14-18/h3-4,6-9,14,27H,5,10-13,15-17H2,1-2H3
• InChIKey: ZGHNUVHHEDNXMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.65925
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.28481826
• LogD (pH = 7.4): 1.2428299
• Log P: 2.4414375
• Molar Refractivity: 116.7335 cm^3
• Polarizability: 45.24959 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.52
• LOG S: -3.77
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6