N-[3-(methylsulfanyl)phenyl]-2-(pyridin-2-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 704808
• Molecular Formular: C17H19N3OS
• Molecular Mass: 313.41726
• Monoisotopic Mass: 313.12488324
• SMILES: C(=O)(N1C(c2ncccc2)CCC1)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C17H19N3OS/c1-22-14-7-4-6-13(12-14)19-17(21)20-11-5-9-16(20)15-8-2-3-10-18-15/h2-4,6-8,10,12,16H,5,9,11H2,1H3,(H,19,21)
• InChIKey: WSRMGIICOBJABU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)phenyl]-2-(pyridin-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-[3-(methylsulfanyl)phenyl]-2-(pyridin-2-yl)pyrrolidine-1-carboxamide
• Synonyms: N-[3-(methylthio)phenyl]-2-(2-pyridinyl)-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.136376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1447759
• LogD (pH = 7.4): 3.1588233
• Log P: 3.1590064
• Molar Refractivity: 91.3698 cm^3
• Polarizability: 34.715405 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1
• Log P: 1.94
• LOG S: -1.84