8-(1H-imidazol-2-ylmethyl)-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 700019
• Molecular Formular: C13H19N5O2
• Molecular Mass: 277.32226
• Monoisotopic Mass: 277.15387487
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1ncc[nH]1)CC2)C)C
• Canonical SMILES: O=C1N(C)C(=O)C2(N1C)CCN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C13H19N5O2/c1-16-11(19)13(17(2)12(16)20)3-7-18(8-4-13)9-10-14-5-6-15-10/h5-6H,3-4,7-9H2,1-2H3,(H,14,15)
• InChIKey: RQNSNNICMPYFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1H-imidazol-2-ylmethyl)-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(1H-imidazol-2-ylmethyl)-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(1H-imidazol-2-ylmethyl)-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4255574
• LogD (pH = 7.4): -1.2097385
• Log P: -1.0687455
• Molar Refractivity: 73.2248 cm^3
• Polarizability: 28.094202 Å^3
• Polar Surface Area: 72.54 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: -0.93
• LOG S: -1.74
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 2