2-benzyl-8-(1,3-oxazole-4-carbonyl)-2,8-diazaspiro[5.5]undecane

• ChemBase ID: 574145
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(C(=O)N2CC3(CN(Cc4ccccc4)CCC3)CCC2)ncoc1
• Canonical SMILES: O=C(c1cocn1)N1CCCC2(C1)CCCN(C2)Cc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c24-19(18-13-25-16-21-18)23-11-5-9-20(15-23)8-4-10-22(14-20)12-17-6-2-1-3-7-17/h1-3,6-7,13,16H,4-5,8-12,14-15H2
• InChIKey: PJXTUDPPFWGIKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-8-(1,3-oxazole-4-carbonyl)-2,8-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-benzyl-8-(1,3-oxazole-4-carbonyl)-2,8-diazaspiro[5.5]undecane
• Synonyms: 2-benzyl-8-(1,3-oxazol-4-ylcarbonyl)-2,8-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8264766
• LogD (pH = 7.4): 0.8144815
• Log P: 2.315804
• Molar Refractivity: 97.2624 cm^3
• Polarizability: 37.223873 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: 1.08
• LOG S: -2.6
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3