N-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 429587
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: N1(C(C(=O)NCCc2c(ccc(c2)C)C)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCCc1cc(C)ccc1C)CCNCC2
• InChI: InChI=1S/C20H31N3O/c1-15-4-5-16(2)17(12-15)6-9-22-19(24)18-13-20(14-23(18)3)7-10-21-11-8-20/h4-5,12,18,21H,6-11,13-14H2,1-3H3,(H,22,24)
• InChIKey: FOKNAYUIKGURQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.12
• LOG S: -3.41
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 99.6278 cm^3
• Polarizability: 38.773956 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.944209
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6572707
• LogD (pH = 7.4): -1.4143729
• Log P: 2.3456466