5-[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1,2-oxazol-3-ol

• ChemBase ID: 520751
• Molecular Formular: C14H21N3O4
• Molecular Mass: 295.33424
• Monoisotopic Mass: 295.15320617
• SMILES: c1(cc(no1)O)C(=O)N1CCC2(C(CNCC2)CO)CC1
• Canonical SMILES: OCC1CNCCC21CCN(CC2)C(=O)c1onc(c1)O
• InChI: InChI=1S/C14H21N3O4/c18-9-10-8-15-4-1-14(10)2-5-17(6-3-14)13(20)11-7-12(19)16-21-11/h7,10,15,18H,1-6,8-9H2,(H,16,19)
• InChIKey: KRNIAIUKJACSKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1,2-oxazol-3-ol
• IUPAC Traditional name: 5-[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1,2-oxazol-3-ol
• Synonyms: 5-{[7-(hydroxymethyl)-3,9-diazaspiro[5.5]undec-3-yl]carbonyl}isoxazol-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.4657907
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0435972
• LogD (pH = 7.4): -1.7670947
• Log P: -1.7664835
• Molar Refractivity: 77.2411 cm^3
• Polarizability: 28.969824 Å^3
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.98
• LOG S: -0.97
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 2