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

• ChemBase ID: 571640
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(ccc4)C)CCC3)CC2)c(onc1C)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C22H29N3O2/c1-16-6-4-7-19(12-16)13-24-10-5-8-22(14-24)9-11-25(15-22)21(26)20-17(2)23-27-18(20)3/h4,6-7,12H,5,8-11,13-15H2,1-3H3
• InChIKey: WWFNILITLIIVGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,2-oxazole-4-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(dimethyl-1,2-oxazole-4-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 2-[(3,5-dimethyl-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): -0.41070455
• LogD (pH = 7.4): 1.2148615
• Log P: 2.752392
• Molar Refractivity: 108.5484 cm^3
• Polarizability: 40.673492 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -4.45
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3