N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 784357
• Molecular Formular: C20H20N4O2S
• Molecular Mass: 380.4634
• Monoisotopic Mass: 380.1306969
• SMILES: C1(C(=O)N(Cc2nc3c(s2)cccc3)C)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)N(Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C20H20N4O2S/c1-23(13-18-22-16-6-2-3-7-17(16)27-18)20(26)15-9-19(25)24(12-15)11-14-5-4-8-21-10-14/h2-8,10,15H,9,11-13H2,1H3
• InChIKey: KSPKVGINIFKKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0354694
• LogD (pH = 7.4): 1.1067842
• Log P: 1.1077945
• Molar Refractivity: 102.3221 cm^3
• Polarizability: 40.73592 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.02
• LOG S: -1.54
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5