N-[(5-methylthiophen-2-yl)methyl]-5-oxo-1-(propan-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 472355
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: C1(C(=O)N(Cc2sc(cc2)C)Cc2ncccc2)CN(C(=O)C1)C(C)C
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)C1CN(C(=O)C1)C(C)C)Cc1ccccn1
• InChI: InChI=1S/C20H25N3O2S/c1-14(2)23-11-16(10-19(23)24)20(25)22(12-17-6-4-5-9-21-17)13-18-8-7-15(3)26-18/h4-9,14,16H,10-13H2,1-3H3
• InChIKey: RZNZLXDDRJXHEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylthiophen-2-yl)methyl]-5-oxo-1-(propan-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-[(5-methylthiophen-2-yl)methyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: 1-isopropyl-N-[(5-methyl-2-thienyl)methyl]-5-oxo-N-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2903275
• LogD (pH = 7.4): 2.3077717
• Log P: 2.3079991
• Molar Refractivity: 102.5158 cm^3
• Polarizability: 39.54541 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.51
• LOG S: -1.9
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6