2-ethyl-4-phenyl-9-(1,3-thiazol-2-yl)-2,9-diazaspiro[5.5]undecane

• ChemBase ID: 848540
• Molecular Formular: C20H27N3S
• Molecular Mass: 341.51348
• Monoisotopic Mass: 341.19256888
• SMILES: c1(N2CCC3(CC(CN(C3)CC)c3ccccc3)CC2)nccs1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)c1nccs1)c1ccccc1
• InChI: InChI=1S/C20H27N3S/c1-2-22-15-18(17-6-4-3-5-7-17)14-20(16-22)8-11-23(12-9-20)19-21-10-13-24-19/h3-7,10,13,18H,2,8-9,11-12,14-16H2,1H3
• InChIKey: GVEPMESUUMRNRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-phenyl-9-(1,3-thiazol-2-yl)-2,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-ethyl-4-phenyl-9-(1,3-thiazol-2-yl)-2,9-diazaspiro[5.5]undecane
• Synonyms: 2-ethyl-4-phenyl-9-(1,3-thiazol-2-yl)-2,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6819593
• LogD (pH = 7.4): 1.7755003
• Log P: 4.1163607
• Molar Refractivity: 102.0201 cm^3
• Polarizability: 39.08159 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.67
• LOG S: -3.82
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3