1-[(3,5-dimethoxyphenyl)methyl]-8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase ID: 795122
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1(C2(CCN(c3ncccc3)CC2)CCC1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)CN1CCCC21CCN(CC2)c1ccccn1
• InChI: InChI=1S/C22H29N3O2/c1-26-19-14-18(15-20(16-19)27-2)17-25-11-5-7-22(25)8-12-24(13-9-22)21-6-3-4-10-23-21/h3-4,6,10,14-16H,5,7-9,11-13,17H2,1-2H3
• InChIKey: ATMNXTXDDIUXAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethoxyphenyl)methyl]-8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-[(3,5-dimethoxyphenyl)methyl]-8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decane
• Synonyms: 1-(3,5-dimethoxybenzyl)-8-(2-pyridinyl)-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Log P: 3.2235777
• Molar Refractivity: 109.0639 cm^3
• Polarizability: 41.842815 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.69225776
• LogD (pH = 7.4): 1.577803

供应商提供(Chembridge)

• Log P: 3.04
• LOG S: -3.47
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0