5-oxo-N-[2-(propane-2-sulfonyl)ethyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 866245
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: N1(C(=O)CC(C1)C(=O)NCCS(=O)(=O)C(C)C)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCS(=O)(=O)C(C)C
• InChI: InChI=1S/C16H23N3O4S/c1-12(2)24(22,23)8-7-18-16(21)13-9-15(20)19(10-13)11-14-5-3-4-6-17-14/h3-6,12-13H,7-11H2,1-2H3,(H,18,21)
• InChIKey: DFIXPTZEGSSBEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-N-[2-(propane-2-sulfonyl)ethyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: 5-oxo-N-[2-(propane-2-sulfonyl)ethyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[2-(isopropylsulfonyl)ethyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.053986
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2325076
• LogD (pH = 7.4): -1.2150488
• Log P: -1.2148213
• Molar Refractivity: 88.9617 cm^3
• Polarizability: 35.614464 Å^3
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.61
• LOG S: -0.41
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 7