N-butyl-7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase ID: 537851
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)NCCCC)CC1
• Canonical SMILES: CCCCNC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)C
• InChI: InChI=1S/C21H31N3O2/c1-3-4-11-22-20(26)24-13-10-21(16-24)9-6-12-23(19(21)25)15-18-8-5-7-17(2)14-18/h5,7-8,14H,3-4,6,9-13,15-16H2,1-2H3,(H,22,26)
• InChIKey: GGTANDNJTXUNQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC Traditional name: N-butyl-7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• Synonyms: N-butyl-7-(3-methylbenzyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.432207
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8208964
• LogD (pH = 7.4): 2.8208969
• Log P: 2.8208969
• Molar Refractivity: 103.973 cm^3
• Polarizability: 39.96597 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: 3.17
• LOG S: -5.38
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3