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

• ChemBase ID: 733874
• Molecular Formular: C23H32N2O4S
• Molecular Mass: 432.57618
• Monoisotopic Mass: 432.20827851
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(SC)cc2)C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C23H32N2O4S/c1-3-29-22(28)19-6-4-5-15-25(19)21(27)12-14-23(13-11-20(26)24-23)16-17-7-9-18(30-2)10-8-17/h7-10,19H,3-6,11-16H2,1-2H3,(H,24,26)
• InChIKey: NXECJTVYAFQRQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.41
• LOG S: -4.32
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 118.5884 cm^3
• Polarizability: 46.411976 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.152323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.732352
• LogD (pH = 7.4): 2.7323525
• Log P: 2.7323525