methyl 4-{[(2-{1-[1-(4-chlorophenyl)ethyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate

• ChemBase ID: 328938
• Molecular Formular: C23H27ClN2O3
• Molecular Mass: 414.92508
• Monoisotopic Mass: 414.17102041
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)C(c1ccc(cc1)Cl)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1C(c1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H27ClN2O3/c1-16(18-7-9-20(24)10-8-18)26-21(11-12-22(26)27)13-14-25-15-17-3-5-19(6-4-17)23(28)29-2/h3-10,16,21,25H,11-15H2,1-2H3
• InChIKey: ADSZDSAFGHEMGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2-{1-[1-(4-chlorophenyl)ethyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(2-{1-[1-(4-chlorophenyl)ethyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• Synonyms: methyl 4-{[(2-{1-[1-(4-chlorophenyl)ethyl]-5-oxo-2-pyrrolidinyl}ethyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7149052
• LogD (pH = 7.4): 1.883182
• Log P: 3.872433
• Molar Refractivity: 114.8887 cm^3
• Polarizability: 44.777092 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.06
• LOG S: -3.97
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8