2-{1-ethyl-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide

• ChemBase ID: 410061
• Molecular Formular: C20H26N6O3
• Molecular Mass: 398.45884
• Monoisotopic Mass: 398.20663872
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CC)CC(=O)N
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)CC(=O)N
• InChI: InChI=1S/C20H26N6O3/c1-3-26-19(29)25(12-16(21)27)18(28)20(26)8-10-24(11-9-20)13-17-22-14-6-4-5-7-15(14)23(17)2/h4-7H,3,8-13H2,1-2H3,(H2,21,27)
• InChIKey: SRMYVEAZXTZMMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-ethyl-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC Traditional name: 2-{1-ethyl-8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• Synonyms: 2-{1-ethyl-8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.773247
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.355636
• LogD (pH = 7.4): -0.7406833
• Log P: -0.4124926
• Molar Refractivity: 106.7326 cm^3
• Polarizability: 42.21014 Å^3
• Polar Surface Area: 104.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.12
• LOG S: -2.06
• Polar Surface Area: 104.77 Å^2
• Rotatable Bonds: 4