ethyl 4-{6-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate

• ChemBase ID: 315233
• Molecular Formular: C24H35N3O4
• Molecular Mass: 429.5524
• Monoisotopic Mass: 429.26275662
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(C/C(=C/c1occc1)/C)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C24H35N3O4/c1-3-30-23(29)27-10-6-19(7-11-27)25-22(28)21-16-24(21)8-12-26(13-9-24)17-18(2)15-20-5-4-14-31-20/h4-5,14-15,19,21H,3,6-13,16-17H2,1-2H3,(H,25,28)/b18-15+
• InChIKey: IQNXQGDRUYBJKD-OBGWFSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{6-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{6-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• Synonyms: ethyl 4-[({6-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-6-azaspiro[2.5]oct-1-yl}carbonyl)amino]-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.633117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9418195
• LogD (pH = 7.4): 0.8320973
• Log P: 1.6711501
• Molar Refractivity: 120.009 cm^3
• Polarizability: 46.321823 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.9
• LOG S: -5.05
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5