(2S,4R)-4-amino-1-(1-benzothiophene-2-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 727687
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: N1(C(=O)c2sc3c(c2)cccc3)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc2c(s1)cccc2)N)C
• InChI: InChI=1S/C17H21N3O2S/c1-10(2)19-16(21)13-8-12(18)9-20(13)17(22)15-7-11-5-3-4-6-14(11)23-15/h3-7,10,12-13H,8-9,18H2,1-2H3,(H,19,21)/t12-,13+/m1/s1
• InChIKey: XCBTZMVMJNWBMC-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(1-benzothiophene-2-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(1-benzothiophene-2-carbonyl)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-(1-benzothien-2-ylcarbonyl)-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.220156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6286615
• LogD (pH = 7.4): -0.4265879
• Log P: 1.3109765
• Molar Refractivity: 90.2866 cm^3
• Polarizability: 36.0812 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: 1.22
• LOG S: -2.66
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3