N-(3-ethylphenyl)-8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase ID: 710988
• Molecular Formular: C23H35N3O2
• Molecular Mass: 385.5429
• Monoisotopic Mass: 385.27292738
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C23H35N3O2/c1-4-19-7-5-8-20(15-19)24-22(28)26-13-6-11-23(17-26)12-9-21(27)25(16-23)14-10-18(2)3/h5,7-8,15,18H,4,6,9-14,16-17H2,1-3H3,(H,24,28)
• InChIKey: XGKXJLXYICZCKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethylphenyl)-8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC Traditional name: N-(3-ethylphenyl)-8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• Synonyms: N-(3-ethylphenyl)-8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.416791
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9341214
• LogD (pH = 7.4): 3.9341214
• Log P: 3.9341218
• Molar Refractivity: 114.4636 cm^3
• Polarizability: 43.6392 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.17
• LOG S: -5.57
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5