8-(1H-1,3-benzodiazol-2-ylmethyl)-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 411849
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c([nH]1)cccc3)CC2)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H23N5O2/c1-3-23-17(25)21(2)16(24)18(23)8-10-22(11-9-18)12-15-19-13-6-4-5-7-14(13)20-15/h4-7H,3,8-12H2,1-2H3,(H,19,20)
• InChIKey: WXCXIYLCCOOQFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1H-1,3-benzodiazol-2-ylmethyl)-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(1H-1,3-benzodiazol-2-ylmethyl)-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(1H-benzimidazol-2-ylmethyl)-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0473144
• LogD (pH = 7.4): 0.46307603
• Log P: 0.6927906
• Molar Refractivity: 93.9291 cm^3
• Polarizability: 37.383835 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.78
• LOG S: -2.87
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 2