2-ethyl-4-phenyl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecane

• ChemBase ID: 376147
• Molecular Formular: C23H31N3
• Molecular Mass: 349.51234
• Monoisotopic Mass: 349.25179801
• SMILES: N1(CC(CC2(C1)CCN(Cc1cnccc1)CC2)c1ccccc1)CC
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C23H31N3/c1-2-25-18-22(21-8-4-3-5-9-21)15-23(19-25)10-13-26(14-11-23)17-20-7-6-12-24-16-20/h3-9,12,16,22H,2,10-11,13-15,17-19H2,1H3
• InChIKey: TVGZKAMMYWXSDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-phenyl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-ethyl-4-phenyl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecane
• Synonyms: 2-ethyl-4-phenyl-9-(3-pyridinylmethyl)-2,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.6723745
• LogD (pH = 7.4): 0.09220122
• Log P: 3.3889985
• Molar Refractivity: 109.2956 cm^3
• Polarizability: 42.70827 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.63
• LOG S: -2.54
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4