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

• ChemBase ID: 820744
• Molecular Formular: C21H33N3O
• Molecular Mass: 343.50622
• Monoisotopic Mass: 343.26236269
• SMILES: C12(N(CCN(C1)C)C)CCN(Cc1cc(c(cc1)OC)CC=C)CC2
• Canonical SMILES: C=CCc1cc(ccc1OC)CN1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C21H33N3O/c1-5-6-19-15-18(7-8-20(19)25-4)16-24-11-9-21(10-12-24)17-22(2)13-14-23(21)3/h5,7-8,15H,1,6,9-14,16-17H2,2-4H3
• InChIKey: DABVRIRVLIBPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.4060209
• LogD (pH = 7.4): -0.22733893
• Log P: 2.6532364
• Molar Refractivity: 106.742 cm^3
• Polarizability: 41.546467 Å^3
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.71
• LOG S: -3.01
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 5