ethyl 4-{2-[2-({[4-(methoxycarbonyl)phenyl]methyl}amino)ethyl]-5-oxopyrrolidin-1-yl}piperidine-1-carboxylate

• ChemBase ID: 794054
• Molecular Formular: C23H33N3O5
• Molecular Mass: 431.52522
• Monoisotopic Mass: 431.24202117
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1C(CCNCc2ccc(cc2)C(=O)OC)CCC1=O
• InChI: InChI=1S/C23H33N3O5/c1-3-31-23(29)25-14-11-20(12-15-25)26-19(8-9-21(26)27)10-13-24-16-17-4-6-18(7-5-17)22(28)30-2/h4-7,19-20,24H,3,8-16H2,1-2H3
• InChIKey: IRTPUQADVICOIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{2-[2-({[4-(methoxycarbonyl)phenyl]methyl}amino)ethyl]-5-oxopyrrolidin-1-yl}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{2-[2-({[4-(methoxycarbonyl)phenyl]methyl}amino)ethyl]-5-oxopyrrolidin-1-yl}piperidine-1-carboxylate
• Synonyms: ethyl 4-[2-(2-{[4-(methoxycarbonyl)benzyl]amino}ethyl)-5-oxo-1-pyrrolidinyl]-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8003899
• LogD (pH = 7.4): -0.63211966
• Log P: 1.3571398
• Molar Refractivity: 117.147 cm^3
• Polarizability: 45.57486 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.33
• LOG S: -4.34
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 7