2-(2-methoxyethyl)-8-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 407665
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)c2ccccc2n2cncn2)CCC1=O
• InChI: InChI=1S/C21H27N5O3/c1-29-12-11-24-13-21(9-7-19(24)27)8-4-10-25(14-21)20(28)17-5-2-3-6-18(17)26-16-22-15-23-26/h2-3,5-6,15-16H,4,7-14H2,1H3
• InChIKey: BSHQSTIOUBQXLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-8-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-methoxyethyl)-8-[2-(1,2,4-triazol-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-methoxyethyl)-8-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6639157
• LogD (pH = 7.4): 0.6640112
• Log P: 0.6640124
• Molar Refractivity: 110.5172 cm^3
• Polarizability: 41.920918 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.12
• LOG S: -3.31
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 5