(1R,3S)-3-ethoxy-7-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 778351
• Molecular Formular: C15H20F3N3O3
• Molecular Mass: 347.3328096
• Monoisotopic Mass: 347.14567618
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC2([C@@H](C[C@@H]2OCC)O)CC1
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1[nH]nc(c1)C(F)(F)F)O
• InChI: InChI=1S/C15H20F3N3O3/c1-2-24-12-8-11(22)14(12)3-5-21(6-4-14)13(23)9-7-10(20-19-9)15(16,17)18/h7,11-12,22H,2-6,8H2,1H3,(H,19,20)/t11-,12+/m1/s1
• InChIKey: YBWULXBXTJVYTC-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-ethoxy-7-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-ethoxy-7-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-ethoxy-7-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.339558
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6423028
• LogD (pH = 7.4): 0.59688574
• Log P: 0.6429156
• Molar Refractivity: 80.5481 cm^3
• Polarizability: 29.610594 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.09
• LOG S: -3.12
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4