7-[(2,3-dimethoxyphenyl)methyl]-2-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase ID: 754614
• Molecular Formular: C27H34N4O2
• Molecular Mass: 446.58446
• Monoisotopic Mass: 446.26817635
• SMILES: n1(c(CN2CC3(CN(Cc4c(c(OC)ccc4)OC)CCC3)CC2)ccc1)c1ncccc1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C27H34N4O2/c1-32-24-10-5-8-22(26(24)33-2)18-29-15-7-12-27(20-29)13-17-30(21-27)19-23-9-6-16-31(23)25-11-3-4-14-28-25/h3-6,8-11,14,16H,7,12-13,15,17-21H2,1-2H3
• InChIKey: ZJWZURQEODWPDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-dimethoxyphenyl)methyl]-2-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(2,3-dimethoxyphenyl)methyl]-2-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2,3-dimethoxybenzyl)-2-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.60237443
• LogD (pH = 7.4): 2.1402807
• Log P: 4.1298604
• Molar Refractivity: 142.7078 cm^3
• Polarizability: 51.391327 Å^3
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.21
• LOG S: -3.19
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 5