(2S,4S)-1-(5-acetylthiophene-2-carbonyl)-4-amino-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 603984
• Molecular Formular: C14H19N3O3S
• Molecular Mass: 309.38396
• Monoisotopic Mass: 309.11471248
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(s1)C(=O)C)N
• InChI: InChI=1S/C14H19N3O3S/c1-3-16-13(19)10-6-9(15)7-17(10)14(20)12-5-4-11(21-12)8(2)18/h4-5,9-10H,3,6-7,15H2,1-2H3,(H,16,19)/t9-,10-/m0/s1
• InChIKey: WRXHXFNDZRWWPE-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-(5-acetylthiophene-2-carbonyl)-4-amino-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-(5-acetylthiophene-2-carbonyl)-4-amino-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-1-[(5-acetyl-2-thienyl)carbonyl]-4-amino-N-ethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.397771
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4041486
• LogD (pH = 7.4): -2.061102
• Log P: -0.5110944
• Molar Refractivity: 79.8204 cm^3
• Polarizability: 30.561943 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.26
• LOG S: -1.69
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4