N-[(3S,4R)-1-(3-aminothiophene-2-carbonyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 427428
• Molecular Formular: C14H21N3O2S
• Molecular Mass: 295.40044
• Monoisotopic Mass: 295.13544793
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)CCC)NC(=O)C)c(ccs1)N
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1sccc1N
• InChI: InChI=1S/C14H21N3O2S/c1-3-4-10-7-17(8-12(10)16-9(2)18)14(19)13-11(15)5-6-20-13/h5-6,10,12H,3-4,7-8,15H2,1-2H3,(H,16,18)/t10-,12-/m1/s1
• InChIKey: NKLWFGRMFBBREU-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(3-aminothiophene-2-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(3-aminothiophene-2-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(3-amino-2-thienyl)carbonyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.56812
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3437191
• LogD (pH = 7.4): 1.3437192
• Log P: 1.3437192
• Molar Refractivity: 80.0987 cm^3
• Polarizability: 30.051361 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.9
• LOG S: -2.12
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4