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

• ChemBase ID: 608848
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)NC(C)(C)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)NC(C)(C)C
• InChI: InChI=1S/C21H31N3O2/c1-16-7-5-8-17(13-16)14-23-11-6-9-21(18(23)25)10-12-24(15-21)19(26)22-20(2,3)4/h5,7-8,13H,6,9-12,14-15H2,1-4H3,(H,22,26)
• InChIKey: LFCZTXVUODMKTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.236163
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.550957
• LogD (pH = 7.4): 2.5509574
• Log P: 2.5509574
• Molar Refractivity: 103.905 cm^3
• Polarizability: 39.96597 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.82
• LOG S: -5.57
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3