5-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase ID: 378072
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: N1(C(=O)CC(C(=O)N2Cc3c(sc(c3)C(=O)NC)CC2)C1)C(C)(C)C
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C18H25N3O3S/c1-18(2,3)21-10-12(8-15(21)22)17(24)20-6-5-13-11(9-20)7-14(25-13)16(23)19-4/h7,12H,5-6,8-10H2,1-4H3,(H,19,23)
• InChIKey: BLZJGZMXLMYLSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC Traditional name: 5-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• Synonyms: 5-[(1-tert-butyl-5-oxo-3-pyrrolidinyl)carbonyl]-N-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.784576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60108656
• LogD (pH = 7.4): 0.6010865
• Log P: 0.6010867
• Molar Refractivity: 97.3434 cm^3
• Polarizability: 36.792957 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.55
• LOG S: -2.32
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3