(1R,3S)-3-ethoxy-7-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 617325
• Molecular Formular: C15H21N7O3
• Molecular Mass: 347.37234
• Monoisotopic Mass: 347.17058757
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CCC2([C@@H](C[C@@H]2OCC)O)CC1
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1c[nH]nc1n1cnnn1)O
• InChI: InChI=1S/C15H21N7O3/c1-2-25-12-7-11(23)15(12)3-5-21(6-4-15)14(24)10-8-16-18-13(10)22-9-17-19-20-22/h8-9,11-12,23H,2-7H2,1H3,(H,16,18)/t11-,12+/m1/s1
• InChIKey: GMEJFUVUNXUESV-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-ethoxy-7-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-ethoxy-7-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-ethoxy-7-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.989027
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.9089194
• LogD (pH = 7.4): -0.9089038
• Log P: -0.90890247
• Molar Refractivity: 92.3173 cm^3
• Polarizability: 33.080475 Å^3
• Polar Surface Area: 122.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.87
• LOG S: -1.45
• Polar Surface Area: 122.05 Å^2
• Rotatable Bonds: 4