ethyl 4-{6-[(2,4-dimethoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate

• ChemBase ID: 320290
• Molecular Formular: C26H39N3O5
• Molecular Mass: 473.60496
• Monoisotopic Mass: 473.28897136
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(Cc1c(c(c(cc1)OC)C)OC)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C26H39N3O5/c1-5-34-25(31)29-12-8-20(9-13-29)27-24(30)21-16-26(21)10-14-28(15-11-26)17-19-6-7-22(32-3)18(2)23(19)33-4/h6-7,20-21H,5,8-17H2,1-4H3,(H,27,30)
• InChIKey: FBAMCYNMLHPJQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{6-[(2,4-dimethoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{6-[(2,4-dimethoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• Synonyms: ethyl 4-({[6-(2,4-dimethoxy-3-methylbenzyl)-6-azaspiro[2.5]oct-1-yl]carbonyl}amino)-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.361694
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6585649
• LogD (pH = 7.4): 1.1153742
• Log P: 1.9557054
• Molar Refractivity: 130.9851 cm^3
• Polarizability: 50.901993 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.42
• LOG S: -4.67
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 4