(1R,3S)-3-ethoxy-7-(1H-1,2,4-triazole-5-carbonyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 738206
• Molecular Formular: C13H20N4O3
• Molecular Mass: 280.3229
• Monoisotopic Mass: 280.15354052
• SMILES: c1(C(=O)N2CCC3([C@@H](C[C@@H]3OCC)O)CC2)ncn[nH]1
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ncn[nH]1)O
• InChI: InChI=1S/C13H20N4O3/c1-2-20-10-7-9(18)13(10)3-5-17(6-4-13)12(19)11-14-8-15-16-11/h8-10,18H,2-7H2,1H3,(H,14,15,16)/t9-,10+/m1/s1
• InChIKey: PIQBJIQYKJGECA-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-ethoxy-7-(1H-1,2,4-triazole-5-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-ethoxy-7-(2H-1,2,4-triazole-3-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-ethoxy-7-(1H-1,2,4-triazol-5-ylcarbonyl)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1656256
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.93239164
• LogD (pH = 7.4): -1.9566344
• Log P: -0.8497591
• Molar Refractivity: 73.7202 cm^3
• Polarizability: 27.47465 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.26
• LOG S: -1.48
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 3