1-{2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]acetyl}piperidine-3-carboxamide

• ChemBase ID: 355188
• Molecular Formular: C23H25N3O4S
• Molecular Mass: 439.5273
• Monoisotopic Mass: 439.1565773
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(C(=O)N)CCC1)c1ccccc1)Cc1sccc1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C23H25N3O4S/c24-21(29)16-6-4-10-25(14-16)19(27)12-23(17-7-2-1-3-8-17)13-20(28)26(22(23)30)15-18-9-5-11-31-18/h1-3,5,7-9,11,16H,4,6,10,12-15H2,(H2,24,29)
• InChIKey: IQUXBSHZDWTEBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]acetyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]acetyl}piperidine-3-carboxamide
• Synonyms: 1-{[2,5-dioxo-3-phenyl-1-(2-thienylmethyl)-3-pyrrolidinyl]acetyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.834147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2871753
• LogD (pH = 7.4): 1.2871754
• Log P: 1.2871754
• Molar Refractivity: 115.7832 cm^3
• Polarizability: 44.802574 Å^3
• Polar Surface Area: 100.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -3.92
• Polar Surface Area: 100.78 Å^2
• Rotatable Bonds: 6