11-(1H-imidazol-4-ylmethyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 767943
• Molecular Formular: C15H27N5
• Molecular Mass: 277.40838
• Monoisotopic Mass: 277.22664589
• SMILES: C12(N(CCCN(C1)Cc1nc[nH]c1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)Cc1c[nH]cn1
• InChI: InChI=1S/C15H27N5/c1-18-8-4-15(5-9-18)12-20(7-3-6-19(15)2)11-14-10-16-13-17-14/h10,13H,3-9,11-12H2,1-2H3,(H,16,17)
• InChIKey: YNBNGUXLBIZIIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(1H-imidazol-4-ylmethyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 11-(1H-imidazol-4-ylmethyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 11-(1H-imidazol-4-ylmethyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -6.256016
• LogD (pH = 7.4): -3.1579618
• Log P: -0.2647014
• Molar Refractivity: 83.2895 cm^3
• Polarizability: 32.367054 Å^3
• Polar Surface Area: 38.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.24
• LOG S: -0.42
• Polar Surface Area: 38.4 Å^2
• Rotatable Bonds: 2