2-(5-acetylthiophen-3-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide

• ChemBase ID: 436708
• Molecular Formular: C19H22N2O2S
• Molecular Mass: 342.45518
• Monoisotopic Mass: 342.14019895
• SMILES: c1(scc(c1)CC(=O)N[C@@H]1CN(Cc2ccccc2)CC1)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H22N2O2S/c1-14(22)18-9-16(13-24-18)10-19(23)20-17-7-8-21(12-17)11-15-5-3-2-4-6-15/h2-6,9,13,17H,7-8,10-12H2,1H3,(H,20,23)/t17-/m0/s1
• InChIKey: JNOQPKYYRDOUJI-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetylthiophen-3-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-(5-acetylthiophen-3-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide
• Synonyms: 2-(5-acetyl-3-thienyl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.749286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15154223
• LogD (pH = 7.4): 1.8077371
• Log P: 2.189576
• Molar Refractivity: 96.5755 cm^3
• Polarizability: 37.21621 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.26
• LOG S: -2.77
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6