9-{[3,4-dimethoxy-5-(prop-2-en-1-yl)phenyl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 865779
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: C12(N(CCN(C1)C)C)CCN(Cc1cc(c(c(c1)CC=C)OC)OC)CC2
• Canonical SMILES: C=CCc1cc(CN2CCC3(CC2)CN(C)CCN3C)cc(c1OC)OC
• InChI: InChI=1S/C22H35N3O2/c1-6-7-19-14-18(15-20(26-4)21(19)27-5)16-25-10-8-22(9-11-25)17-23(2)12-13-24(22)3/h6,14-15H,1,7-13,16-17H2,2-5H3
• InChIKey: ZVIFGUHBNWTDBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[3,4-dimethoxy-5-(prop-2-en-1-yl)phenyl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 9-{[3,4-dimethoxy-5-(prop-2-en-1-yl)phenyl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 9-(3-allyl-4,5-dimethoxybenzyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.4782584
• LogD (pH = 7.4): -0.29560536
• Log P: 2.4955652
• Molar Refractivity: 113.2052 cm^3
• Polarizability: 44.040955 Å^3
• Polar Surface Area: 28.18 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: 2.53
• LOG S: -3.08
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 6