1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase ID: 463906
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: C(=O)(C(=O)N1CCC2([C@@H](C[C@@H]2OCC)O)CC1)c1n(ccc1)C
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)C(=O)c1cccn1C)O
• InChI: InChI=1S/C17H24N2O4/c1-3-23-14-11-13(20)17(14)6-9-19(10-7-17)16(22)15(21)12-5-4-8-18(12)2/h4-5,8,13-14,20H,3,6-7,9-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: XTNTXHUTFUYJGD-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• Synonyms: 2-[(1S*,3R*)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]non-7-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23825173
• LogD (pH = 7.4): 0.2382517
• Log P: 0.23825173
• Molar Refractivity: 85.856 cm^3
• Polarizability: 33.055355 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.71
• LOG S: -2.24
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 4