ethyl 4-[3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanoyl]piperazine-1-carboxylate

• ChemBase ID: 717700
• Molecular Formular: C22H31N3O4S
• Molecular Mass: 433.56424
• Monoisotopic Mass: 433.20352749
• SMILES: N1(C(=O)OCC)CCN(C(=O)CCC2(NC(=O)CC2)Cc2ccc(SC)cc2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C22H31N3O4S/c1-3-29-21(28)25-14-12-24(13-15-25)20(27)9-11-22(10-8-19(26)23-22)16-17-4-6-18(30-2)7-5-17/h4-7H,3,8-16H2,1-2H3,(H,23,26)
• InChIKey: UBXBSEFPBYWZRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanoyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanoyl]piperazine-1-carboxylate
• Synonyms: ethyl 4-(3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}propanoyl)-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.112622
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7394574
• LogD (pH = 7.4): 1.7394576
• Log P: 1.7394577
• Molar Refractivity: 117.7923 cm^3
• Polarizability: 45.720406 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.87
• LOG S: -3.63
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5