(2S,4R)-4-amino-N-ethyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 677479
• Molecular Formular: C16H23N3O2S
• Molecular Mass: 321.43772
• Monoisotopic Mass: 321.15109799
• SMILES: N1(C(=O)c2scc3c2CCCC3)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1scc2c1CCCC2)N
• InChI: InChI=1S/C16H23N3O2S/c1-2-18-15(20)13-7-11(17)8-19(13)16(21)14-12-6-4-3-5-10(12)9-22-14/h9,11,13H,2-8,17H2,1H3,(H,18,20)/t11-,13+/m1/s1
• InChIKey: HKJIXDUXFZGQPB-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-ethyl-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.6885653
• LogD (pH = 7.4): -0.4864916
• Log P: 1.2510729
• Molar Refractivity: 87.1157 cm^3
• Polarizability: 33.2313 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.323687
• H Acceptors: 3
• H Donor: 2

供应商提供(Chembridge)

• Log P: 0.79
• LOG S: -2.22
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2