4-({1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}methyl)-2-ethoxy-6-(prop-2-en-1-yl)phenol

• ChemBase ID: 781010
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: C12(N(CCN(C1)Cc1cc(c(c(c1)CC=C)O)OCC)C)CCN(CC2)C
• Canonical SMILES: CCOc1cc(CN2CCN(C3(C2)CCN(CC3)C)C)cc(c1O)CC=C
• InChI: InChI=1S/C22H35N3O2/c1-5-7-19-14-18(15-20(21(19)26)27-6-2)16-25-13-12-24(4)22(17-25)8-10-23(3)11-9-22/h5,14-15,26H,1,6-13,16-17H2,2-4H3
• InChIKey: TVZGLEOWEKWXOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}methyl)-2-ethoxy-6-(prop-2-en-1-yl)phenol
• IUPAC Traditional name: 4-({1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}methyl)-2-ethoxy-6-(prop-2-en-1-yl)phenol
• Synonyms: 2-allyl-4-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)methyl]-6-ethoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.485964
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8726313
• LogD (pH = 7.4): -0.12818031
• Log P: 2.0440621
• Molar Refractivity: 113.4715 cm^3
• Polarizability: 43.967342 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.39
• LOG S: -2.96
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 6