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

• ChemBase ID: 752178
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1ncc[nH]1)CC2)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ncc[nH]1)Cc1ccccc1
• InChI: InChI=1S/C21H27N5O3/c1-29-14-13-25-19(27)21(26(20(25)28)15-17-5-3-2-4-6-17)7-11-24(12-8-21)16-18-22-9-10-23-18/h2-6,9-10H,7-8,11-16H2,1H3,(H,22,23)
• InChIKey: HZMNZYXIWJNPRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618489
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7195727
• LogD (pH = 7.4): 0.47594556
• Log P: 0.6087521
• Molar Refractivity: 108.8809 cm^3
• Polarizability: 42.028126 Å^3
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.65
• LOG S: -2.61
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 6