3-[2-(1H-imidazol-1-yl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 437370
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)Cn1cncc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCCNC2=O)Cn1cncc1
• InChI: InChI=1S/C15H23N5O2/c1-18-7-2-5-17-14(22)15(18)3-8-20(9-4-15)13(21)11-19-10-6-16-12-19/h6,10,12H,2-5,7-9,11H2,1H3,(H,17,22)
• InChIKey: BKGDGGAWLOVNLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1H-imidazol-1-yl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 3-[2-(imidazol-1-yl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 3-(1H-imidazol-1-ylacetyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.030115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.5230846
• LogD (pH = 7.4): -2.3385243
• Log P: -1.7650505
• Molar Refractivity: 82.8005 cm^3
• Polarizability: 31.759853 Å^3
• Polar Surface Area: 70.47 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: -1.08
• LOG S: -1.81
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 2