2-(acetamidomethyl)-N-(2-propylphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase ID: 406115
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C)CC2)CC1)Nc1c(CCC)cccc1
• Canonical SMILES: CCCc1ccccc1NC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)C
• InChI: InChI=1S/C21H31N3O3/c1-3-6-17-7-4-5-8-19(17)23-20(26)24-13-11-21(12-14-24)10-9-18(27-21)15-22-16(2)25/h4-5,7-8,18H,3,6,9-15H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: RTNOBWPHMZCEJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetamidomethyl)-N-(2-propylphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC Traditional name: 2-(acetamidomethyl)-N-(2-propylphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• Synonyms: 2-[(acetylamino)methyl]-N-(2-propylphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.51893
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0997036
• LogD (pH = 7.4): 2.0997033
• Log P: 2.0997036
• Molar Refractivity: 106.6042 cm^3
• Polarizability: 40.65558 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.68
• LOG S: -3.36
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5