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

• ChemBase ID: 480435
• Molecular Formular: C13H22N6O3
• Molecular Mass: 310.35218
• Monoisotopic Mass: 310.17533859
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(C(=O)Cn1nnnc1)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cn1cnnn1)O
• InChI: InChI=1S/C13H22N6O3/c14-3-6-22-11-7-10(20)13(11)1-4-18(5-2-13)12(21)8-19-9-15-16-17-19/h9-11,20H,1-8,14H2/t10-,11+/m1/s1
• InChIKey: YWSGTDZHQRIPJF-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681759
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -5.781954
• LogD (pH = 7.4): -4.8059444
• Log P: -2.7988937
• Molar Refractivity: 90.8877 cm^3
• Polarizability: 30.209036 Å^3
• Polar Surface Area: 119.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.74
• LOG S: -1.29
• Polar Surface Area: 119.39 Å^2
• Rotatable Bonds: 5