7-methyl-11-[(4-methyl-1H-imidazol-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 487939
• Molecular Formular: C15H27N5
• Molecular Mass: 277.40838
• Monoisotopic Mass: 277.22664589
• SMILES: n1c([nH]cc1C)CN1CC2(N(CCC1)C)CCNCC2
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C15H27N5/c1-13-10-17-14(18-13)11-20-9-3-8-19(2)15(12-20)4-6-16-7-5-15/h10,16H,3-9,11-12H2,1-2H3,(H,17,18)
• InChIKey: XGLGZUJYBNPQOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-11-[(4-methyl-1H-imidazol-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 7-methyl-11-[(4-methyl-1H-imidazol-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 7-methyl-11-[(4-methyl-1H-imidazol-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010645
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.0236783
• LogD (pH = 7.4): -3.5843585
• Log P: -0.5246846
• Molar Refractivity: 82.4355 cm^3
• Polarizability: 32.290527 Å^3
• Polar Surface Area: 47.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -1.01
• Polar Surface Area: 47.19 Å^2
• Rotatable Bonds: 2