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

• ChemBase ID: 853766
• Molecular Formular: C19H27NO5
• Molecular Mass: 349.42138
• Monoisotopic Mass: 349.18892297
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(C(=O)CCOc1ccccc1)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCOc1ccccc1)O
• InChI: InChI=1S/C19H27NO5/c21-11-13-25-17-14-16(22)19(17)7-9-20(10-8-19)18(23)6-12-24-15-4-2-1-3-5-15/h1-5,16-17,21-22H,6-14H2/t16-,17+/m1/s1
• InChIKey: XYCWZASUPUZHRP-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-phenoxypropan-1-one
• IUPAC Traditional name: 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-phenoxypropan-1-one
• Synonyms: (1R*,3S*)-3-(2-hydroxyethoxy)-7-(3-phenoxypropanoyl)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546913
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.007863534
• LogD (pH = 7.4): 0.007863543
• Log P: 0.007863575
• Molar Refractivity: 92.9162 cm^3
• Polarizability: 36.65867 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.7
• LOG S: -2.35
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 7