2-{4-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]phenoxy}acetamide

• ChemBase ID: 719518
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(C(=O)c1ccc(OCC(=O)N)cc1)CC2
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)C(=O)c1ccc(cc1)OCC(=O)N)O
• InChI: InChI=1S/C17H22N2O5/c18-15(22)10-24-12-3-1-11(2-4-12)16(23)19-7-5-17(6-8-19)13(20)9-14(17)21/h1-4,13-14,20-21H,5-10H2,(H2,18,22)/t13-,14+
• InChIKey: OKTFVMUJJXLXRE-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]phenoxy}acetamide
• IUPAC Traditional name: 2-{4-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carbonyl]phenoxy}acetamide
• Synonyms: 2-(4-{[(1R*,3S*)-1,3-dihydroxy-7-azaspiro[3.5]non-7-yl]carbonyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.262415
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3315336
• LogD (pH = 7.4): -1.3315334
• Log P: -1.3315333
• Molar Refractivity: 86.2517 cm^3
• Polarizability: 33.324245 Å^3
• Polar Surface Area: 113.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.13
• LOG S: -1.98
• Polar Surface Area: 113.09 Å^2
• Rotatable Bonds: 4