2-[1-(2-hydroxyethyl)-1H-1,3-benzodiazol-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 491645
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(nc2c(n1CCO)cccc2)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1nc2c(n1CCO)cccc2
• InChI: InChI=1S/C20H28N4O3/c1-27-14-12-22-9-4-7-20(18(22)26)8-10-23(15-20)19-21-16-5-2-3-6-17(16)24(19)11-13-25/h2-3,5-6,25H,4,7-15H2,1H3
• InChIKey: UXTSYSFIMARBLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-hydroxyethyl)-1H-1,3-benzodiazol-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[1-(2-hydroxyethyl)-1,3-benzodiazol-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[1-(2-hydroxyethyl)-1H-benzimidazol-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.450426
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9535861
• LogD (pH = 7.4): 1.4758351
• Log P: 1.4903054
• Molar Refractivity: 103.7158 cm^3
• Polarizability: 40.69935 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -3.33
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 6