8-[3-(2-ethyl-1H-1,3-benzodiazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 484365
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1(c(nc2c1cccc2)CC)CCC(=O)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: CCc1nc2c(n1CCC(=O)N1CCC3(CC1)CNC(=O)C3)cccc2
• InChI: InChI=1S/C20H26N4O2/c1-2-17-22-15-5-3-4-6-16(15)24(17)10-7-19(26)23-11-8-20(9-12-23)13-18(25)21-14-20/h3-6H,2,7-14H2,1H3,(H,21,25)
• InChIKey: RQTOQDDUFHTHTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(2-ethyl-1H-1,3-benzodiazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[3-(2-ethyl-1,3-benzodiazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[3-(2-ethyl-1H-benzimidazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.279389
• LogD (pH = 7.4): 0.8605346
• Log P: 0.87848485
• Molar Refractivity: 98.9968 cm^3
• Polarizability: 39.461258 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.26
• LOG S: -2.86
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4