2-benzyl-8-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecane

• ChemBase ID: 851962
• Molecular Formular: C20H28N4
• Molecular Mass: 324.46312
• Monoisotopic Mass: 324.23139692
• SMILES: n1c([nH]cc1)CN1CC2(CN(Cc3ccccc3)CCC2)CCC1
• Canonical SMILES: c1ccc(cc1)CN1CCCC2(C1)CCCN(C2)Cc1ncc[nH]1
• InChI: InChI=1S/C20H28N4/c1-2-6-18(7-3-1)14-23-12-4-8-20(16-23)9-5-13-24(17-20)15-19-21-10-11-22-19/h1-3,6-7,10-11H,4-5,8-9,12-17H2,(H,21,22)
• InChIKey: GOVSFJZITMXOKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.61893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5856938
• LogD (pH = 7.4): 0.3416578
• Log P: 2.586163
• Molar Refractivity: 98.8777 cm^3
• Polarizability: 38.61816 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -2.8
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4