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

• ChemBase ID: 849052
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)NCc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CNC(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C18H25N3O2/c1-14-5-3-6-15(11-14)12-19-17(23)21-10-8-18(13-21)7-4-9-20(2)16(18)22/h3,5-6,11H,4,7-10,12-13H2,1-2H3,(H,19,23)
• InChIKey: JNKDRTCNYZWKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.78
• LOG S: -3.02
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.4969976
• LogD (pH = 7.4): 1.4969978
• Log P: 1.4969978
• Molar Refractivity: 90.0994 cm^3
• Polarizability: 34.444275 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.311644
• H Acceptors: 2