(2S,4R)-1-(1-benzothiophene-2-carbonyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid

• ChemBase ID: 403693
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: N1(C(=O)c2sc3c(c2)cccc3)[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: CN([C@H]1CN([C@@H](C1)C(=O)O)C(=O)c1cc2c(s1)cccc2)C
• InChI: InChI=1S/C16H18N2O3S/c1-17(2)11-8-12(16(20)21)18(9-11)15(19)14-7-10-5-3-4-6-13(10)22-14/h3-7,11-12H,8-9H2,1-2H3,(H,20,21)/t11-,12+/m1/s1
• InChIKey: AISTWPUPIFZWQA-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(1-benzothiophene-2-carbonyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-1-(1-benzothiophene-2-carbonyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4R)-1-(1-benzothien-2-ylcarbonyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.004267
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.80247813
• LogD (pH = 7.4): -0.8030109
• Log P: -0.7951088
• Molar Refractivity: 84.4696 cm^3
• Polarizability: 33.550674 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.06
• LOG S: -2.78
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3