5-oxo-N-[2-(propylsulfanyl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 405429
• Molecular Formular: C16H23N3O2S
• Molecular Mass: 321.43772
• Monoisotopic Mass: 321.15109799
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSCCC)Cc1ccncc1
• Canonical SMILES: CCCSCCNC(=O)C1CC(=O)N(C1)Cc1ccncc1
• InChI: InChI=1S/C16H23N3O2S/c1-2-8-22-9-7-18-16(21)14-10-15(20)19(12-14)11-13-3-5-17-6-4-13/h3-6,14H,2,7-12H2,1H3,(H,18,21)
• InChIKey: UKLJOTIDLINHIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-N-[2-(propylsulfanyl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: 5-oxo-N-[2-(propylsulfanyl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: 5-oxo-N-[2-(propylthio)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4045706
• LogD (pH = 7.4): 0.51255476
• Log P: 0.5141744
• Molar Refractivity: 88.8628 cm^3
• Polarizability: 34.44014 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.1
• LOG S: -1.64
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8