1-ethyl-8-(5-phenyl-1,2-oxazole-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 833007
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: N1C(=O)N(C2(C1=O)CCN(C(=O)c1noc(c1)c1ccccc1)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C19H20N4O4/c1-2-23-18(26)20-17(25)19(23)8-10-22(11-9-19)16(24)14-12-15(27-21-14)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3,(H,20,25,26)
• InChIKey: SBSZMJSRUGYVGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-(5-phenyl-1,2-oxazole-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-8-(5-phenyl-1,2-oxazole-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-8-[(5-phenyl-3-isoxazolyl)carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.453819
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.783903
• LogD (pH = 7.4): 0.7835287
• Log P: 0.78390783
• Molar Refractivity: 97.2077 cm^3
• Polarizability: 37.6786 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.17
• LOG S: -3.34
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 3