2-benzyl-8-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecane

• ChemBase ID: 512473
• Molecular Formular: C21H31N5
• Molecular Mass: 353.50434
• Monoisotopic Mass: 353.25794602
• SMILES: c1(ncnn1CC)CN1CC2(CN(Cc3ccccc3)CCC2)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC2(C1)CCCN(C2)Cc1ccccc1
• InChI: InChI=1S/C21H31N5/c1-2-26-20(22-18-23-26)15-25-13-7-11-21(17-25)10-6-12-24(16-21)14-19-8-4-3-5-9-19/h3-5,8-9,18H,2,6-7,10-17H2,1H3
• InChIKey: IPWMPPYFPDJQIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-8-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-benzyl-8-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecane
• Synonyms: 2-benzyl-8-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.019937
• LogD (pH = 7.4): 0.62638396
• Log P: 2.8027816
• Molar Refractivity: 118.749 cm^3
• Polarizability: 41.31527 Å^3
• Polar Surface Area: 37.19 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: 2.91
• LOG S: -3.25
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5