2-benzyl-8-[(1-propyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecane

• ChemBase ID: 535841
• Molecular Formular: C23H34N4
• Molecular Mass: 366.54286
• Monoisotopic Mass: 366.27834711
• SMILES: c1(n(ccn1)CCC)CN1CC2(CN(Cc3ccccc3)CCC2)CCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCC2(C1)CCCN(C2)Cc1ccccc1
• InChI: InChI=1S/C23H34N4/c1-2-13-27-16-12-24-22(27)18-26-15-7-11-23(20-26)10-6-14-25(19-23)17-21-8-4-3-5-9-21/h3-5,8-9,12,16H,2,6-7,10-11,13-15,17-20H2,1H3
• InChIKey: HLEHGTSNGJOKGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-8-[(1-propyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-benzyl-8-[(1-propylimidazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecane
• Synonyms: 2-benzyl-8-[(1-propyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.51078045
• LogD (pH = 7.4): 1.447192
• Log P: 3.6891694
• Molar Refractivity: 113.047 cm^3
• Polarizability: 44.072136 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.92
• LOG S: -4.21
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6