8-(cyclopropylmethyl)-N-(4-ethylphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase ID: 847198
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Nc1ccc(cc1)CC)CCC2)CC1CC1
• Canonical SMILES: CCc1ccc(cc1)NC(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C22H31N3O2/c1-2-17-6-8-19(9-7-17)23-21(27)24-13-3-11-22(15-24)12-10-20(26)25(16-22)14-18-4-5-18/h6-9,18H,2-5,10-16H2,1H3,(H,23,27)
• InChIKey: JMGOXDSWGONJFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(cyclopropylmethyl)-N-(4-ethylphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC Traditional name: 8-(cyclopropylmethyl)-N-(4-ethylphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• Synonyms: 8-(cyclopropylmethyl)-N-(4-ethylphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.76113
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1037805
• LogD (pH = 7.4): 3.1037807
• Log P: 3.103781
• Molar Refractivity: 107.9834 cm^3
• Polarizability: 41.068542 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.12
• LOG S: -4.56
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4