N-[(3-methylphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase ID: 537013
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)NCc1cc(ccc1)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C17H23N3O2/c1-13-3-2-4-14(9-13)11-18-16(22)20-7-5-17(6-8-20)10-15(21)19-12-17/h2-4,9H,5-8,10-12H2,1H3,(H,18,22)(H,19,21)
• InChIKey: YIYHQTNIYHCOHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methylphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC Traditional name: N-[(3-methylphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• Synonyms: N-(3-methylbenzyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.353601
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7613873
• LogD (pH = 7.4): 0.7613874
• Log P: 0.76138747
• Molar Refractivity: 85.1509 cm^3
• Polarizability: 32.60498 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.63
• LOG S: -1.94
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2