ethyl 4-{6-[(3-ethoxy-4-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate

• ChemBase ID: 323584
• Molecular Formular: C25H37N3O5
• Molecular Mass: 459.57838
• Monoisotopic Mass: 459.2733213
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(Cc1cc(c(cc1)O)OCC)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)Cc1ccc(c(c1)OCC)O
• InChI: InChI=1S/C25H37N3O5/c1-3-32-22-15-18(5-6-21(22)29)17-27-13-9-25(10-14-27)16-20(25)23(30)26-19-7-11-28(12-8-19)24(31)33-4-2/h5-6,15,19-20,29H,3-4,7-14,16-17H2,1-2H3,(H,26,30)
• InChIKey: LZKWZIQXFKSBOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{6-[(3-ethoxy-4-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{6-[(3-ethoxy-4-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• Synonyms: ethyl 4-({[6-(3-ethoxy-4-hydroxybenzyl)-6-azaspiro[2.5]oct-1-yl]carbonyl}amino)-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.92527
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.98332757
• LogD (pH = 7.4): 0.78940314
• Log P: 1.5394416
• Molar Refractivity: 126.2102 cm^3
• Polarizability: 49.06929 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.63
• LOG S: -4.9
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 4