(1S,3R)-1-ethoxy-3-hydroxy-N-[(4-methoxyphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase ID: 728205
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(C(=O)NCc1ccc(cc1)OC)CC2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)NCc1ccc(cc1)OC)O
• InChI: InChI=1S/C19H28N2O4/c1-3-25-17-12-16(22)19(17)8-10-21(11-9-19)18(23)20-13-14-4-6-15(24-2)7-5-14/h4-7,16-17,22H,3,8-13H2,1-2H3,(H,20,23)/t16-,17+/m1/s1
• InChIKey: BMZRDWOZHUJKIJ-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-1-ethoxy-3-hydroxy-N-[(4-methoxyphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC Traditional name: (1S,3R)-1-ethoxy-3-hydroxy-N-[(4-methoxyphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide
• Synonyms: (1S*,3R*)-1-ethoxy-3-hydroxy-N-(4-methoxybenzyl)-7-azaspiro[3.5]nonane-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.530846
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.75778955
• LogD (pH = 7.4): 0.7577896
• Log P: 0.7577896
• Molar Refractivity: 95.3602 cm^3
• Polarizability: 37.157356 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -3.0
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 5