1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(4H-1,2,4-triazol-4-yl)ethan-1-one

• ChemBase ID: 740402
• Molecular Formular: C14H23N5O3
• Molecular Mass: 309.36412
• Monoisotopic Mass: 309.18008962
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(C(=O)Cn1cnnc1)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cn1cnnc1)O
• InChI: InChI=1S/C14H23N5O3/c15-3-6-22-12-7-11(20)14(12)1-4-19(5-2-14)13(21)8-18-9-16-17-10-18/h9-12,20H,1-8,15H2/t11-,12+/m1/s1
• InChIKey: YHZJOFMLSNHROP-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(4H-1,2,4-triazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(1,2,4-triazol-4-yl)ethanone
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-(4H-1,2,4-triazol-4-ylacetyl)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681759
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -6.0169044
• LogD (pH = 7.4): -5.040659
• Log P: -3.0336053
• Molar Refractivity: 81.4788 cm^3
• Polarizability: 31.031204 Å^3
• Polar Surface Area: 106.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.01
• LOG S: -1.05
• Polar Surface Area: 106.5 Å^2
• Rotatable Bonds: 5