4-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 749038
• Molecular Formular: C23H39N3O
• Molecular Mass: 373.57526
• Monoisotopic Mass: 373.30931288
• SMILES: C12(N(CCN(C1)Cc1cc(c(cc1C)OCC)C(C)C)C)CCN(CC2)C
• Canonical SMILES: CCOc1cc(C)c(cc1C(C)C)CN1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C23H39N3O/c1-7-27-22-14-19(4)20(15-21(22)18(2)3)16-26-13-12-25(6)23(17-26)8-10-24(5)11-9-23/h14-15,18H,7-13,16-17H2,1-6H3
• InChIKey: DGAYYXGUNHONFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 4-[(4-ethoxy-5-isopropyl-2-methylphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 4-(4-ethoxy-5-isopropyl-2-methylbenzyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9563959
• LogD (pH = 7.4): 0.78496957
• Log P: 3.6699042
• Molar Refractivity: 116.4353 cm^3
• Polarizability: 45.316616 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: 4.12
• LOG S: -4.43
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 5