8-(3-ethyl-1,2-oxazole-5-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 363955
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCc3nc[nH]c3)CCC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C20H27N5O3/c1-2-15-10-17(28-23-15)19(27)25-8-3-6-20(13-25)7-4-18(26)24(12-20)9-5-16-11-21-14-22-16/h10-11,14H,2-9,12-13H2,1H3,(H,21,22)
• InChIKey: DWUHUWAWONBYIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-ethyl-1,2-oxazole-5-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(3-ethyl-1,2-oxazole-5-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(3-ethylisoxazol-5-yl)carbonyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43639222
• LogD (pH = 7.4): 0.30062345
• Log P: 0.3526293
• Molar Refractivity: 104.2204 cm^3
• Polarizability: 39.238636 Å^3
• Polar Surface Area: 95.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.77
• LOG S: -2.65
• Polar Surface Area: 95.33 Å^2
• Rotatable Bonds: 5