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

• ChemBase ID: 477275
• Molecular Formular: C13H20N4O4
• Molecular Mass: 296.3223
• Monoisotopic Mass: 296.14845514
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(C(=O)c1[nH]nnc1)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cnn[nH]1)O
• InChI: InChI=1S/C13H20N4O4/c18-5-6-21-11-7-10(19)13(11)1-3-17(4-2-13)12(20)9-8-14-16-15-9/h8,10-11,18-19H,1-7H2,(H,14,15,16)/t10-,11+/m1/s1
• InChIKey: ZFYZIMBEUOTSPW-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1325207
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1370883
• LogD (pH = 7.4): -3.176743
• Log P: -2.048569
• Molar Refractivity: 74.8471 cm^3
• Polarizability: 28.155642 Å^3
• Polar Surface Area: 111.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -2.5
• LOG S: -0.54
• Polar Surface Area: 111.57 Å^2
• Rotatable Bonds: 4