5-oxo-1-(propan-2-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 856115
• Molecular Formular: C17H24N2O2S
• Molecular Mass: 320.44966
• Monoisotopic Mass: 320.15584902
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1c2c(sc1)CCCC2)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCc1csc2c1CCCC2
• InChI: InChI=1S/C17H24N2O2S/c1-11(2)19-9-12(7-16(19)20)17(21)18-8-13-10-22-15-6-4-3-5-14(13)15/h10-12H,3-9H2,1-2H3,(H,18,21)
• InChIKey: OJVLSSGYNIIXIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(propan-2-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-isopropyl-5-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: 1-isopropyl-5-oxo-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.639265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3024437
• LogD (pH = 7.4): 2.302444
• Log P: 2.302444
• Molar Refractivity: 88.2655 cm^3
• Polarizability: 33.731487 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.21
• LOG S: -3.42
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4