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

• ChemBase ID: 477986
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1ncc[nH]1)CC2)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ncc[nH]1)C
• InChI: InChI=1S/C21H27N5O3/c1-24-19(27)21(8-13-25(14-9-21)15-18-22-10-11-23-18)26(20(24)28)12-7-16-3-5-17(29-2)6-4-16/h3-6,10-11H,7-9,12-15H2,1-2H3,(H,22,23)
• InChIKey: ITWOMWJXVZUMGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5291899
• LogD (pH = 7.4): 0.65731514
• Log P: 0.78671753
• Molar Refractivity: 109.0556 cm^3
• Polarizability: 42.01347 Å^3
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.618489

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.67
• LOG S: -3.29
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 5