(2S,4R)-4-amino-1-(5-ethylthiophene-3-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 540666
• Molecular Formular: C13H19N3O2S
• Molecular Mass: 281.37386
• Monoisotopic Mass: 281.11979786
• SMILES: N1(C(=O)c2cc(sc2)CC)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1csc(c1)CC)N
• InChI: InChI=1S/C13H19N3O2S/c1-3-10-4-8(7-19-10)13(18)16-6-9(14)5-11(16)12(17)15-2/h4,7,9,11H,3,5-6,14H2,1-2H3,(H,15,17)/t9-,11+/m1/s1
• InChIKey: QSVAFPYCTNQKPC-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(5-ethylthiophene-3-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(5-ethylthiophene-3-carbonyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[(5-ethyl-3-thienyl)carbonyl]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.279696
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5396402
• LogD (pH = 7.4): -1.3375772
• Log P: 0.40000078
• Molar Refractivity: 74.6811 cm^3
• Polarizability: 28.529753 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.63
• LOG S: -2.02
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3