2-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 379084
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(ccc4)C)CCC3)CC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1)C)C
• InChI: InChI=1S/C23H31N3O2/c1-4-20-21(18(3)28-24-20)22(27)26-12-10-23(16-26)9-6-11-25(15-23)14-19-8-5-7-17(2)13-19/h5,7-8,13H,4,6,9-12,14-16H2,1-3H3
• InChIKey: CIMZFJNNFXJNGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 2-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.29027632
• LogD (pH = 7.4): 1.916184
• Log P: 3.4529278
• Molar Refractivity: 113.1753 cm^3
• Polarizability: 42.51449 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.59
• LOG S: -4.51
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3