N-[1-(2,5-dimethylphenyl)ethyl]-2-{2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}acetamide

• ChemBase ID: 399626
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1(C(=O)CCC2(C1)CCN(CC(=O)NC(c1c(ccc(c1)C)C)C)CC2)C
• Canonical SMILES: O=C(NC(c1cc(C)ccc1C)C)CN1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C22H33N3O2/c1-16-5-6-17(2)19(13-16)18(3)23-20(26)14-25-11-9-22(10-12-25)8-7-21(27)24(4)15-22/h5-6,13,18H,7-12,14-15H2,1-4H3,(H,23,26)
• InChIKey: IEKZAUCPMPWYCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,5-dimethylphenyl)ethyl]-2-{2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}acetamide
• IUPAC Traditional name: N-[1-(2,5-dimethylphenyl)ethyl]-2-{2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}acetamide
• Synonyms: N-[1-(2,5-dimethylphenyl)ethyl]-2-(2-methyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.671675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0601302
• LogD (pH = 7.4): 1.6498997
• Log P: 2.1373205
• Molar Refractivity: 109.0675 cm^3
• Polarizability: 42.121452 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: 3
• H Donor: 1
• Log P: 2.7
• LOG S: -4.21
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4