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

• ChemBase ID: 502593
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(C(=O)Cc1ncsc1)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1cscn1)O
• InChI: InChI=1S/C15H22N2O4S/c18-5-6-21-13-8-12(19)15(13)1-3-17(4-2-15)14(20)7-11-9-22-10-16-11/h9-10,12-13,18-19H,1-8H2/t12-,13+/m1/s1
• InChIKey: SWIRAOJHVISOPA-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546913
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.86726916
• LogD (pH = 7.4): -0.86707234
• Log P: -0.8670698
• Molar Refractivity: 81.813 cm^3
• Polarizability: 31.994495 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.28
• LOG S: -1.8
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 5