7-[(2,3-dimethoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 685104
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: c1(c(c(OC)ccc1)OC)CN1CC2(CN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)Cc1cccnc1
• InChI: InChI=1S/C23H31N3O2/c1-27-21-8-3-7-20(22(21)28-2)16-25-12-5-9-23(17-25)10-13-26(18-23)15-19-6-4-11-24-14-19/h3-4,6-8,11,14H,5,9-10,12-13,15-18H2,1-2H3
• InChIKey: CYCZPJLPMUHSQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(2,3-dimethoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2,3-dimethoxybenzyl)-2-(3-pyridinylmethyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9351444
• LogD (pH = 7.4): 0.7830945
• Log P: 2.653883
• Molar Refractivity: 112.7644 cm^3
• Polarizability: 44.07747 Å^3
• Polar Surface Area: 37.83 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: 2.97
• LOG S: -1.63
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 4