1-cyclopentyl-N-[2-(5-methylthiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 567939
• Molecular Formular: C17H24N2O2S
• Molecular Mass: 320.44966
• Monoisotopic Mass: 320.15584902
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1sc(cc1)C)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCc1ccc(s1)C
• InChI: InChI=1S/C17H24N2O2S/c1-12-6-7-15(22-12)8-9-18-17(21)13-10-16(20)19(11-13)14-4-2-3-5-14/h6-7,13-14H,2-5,8-11H2,1H3,(H,18,21)
• InChIKey: PEHGCPNXURMYTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-N-[2-(5-methylthiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopentyl-N-[2-(5-methylthiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-cyclopentyl-N-[2-(5-methyl-2-thienyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.76111
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3660305
• LogD (pH = 7.4): 2.3660305
• Log P: 2.3660305
• Molar Refractivity: 87.7968 cm^3
• Polarizability: 33.81643 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.98
• LOG S: -3.23
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5