(3S,4R)-1-(5-acetylthiophene-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 709257
• Molecular Formular: C19H19NO5S
• Molecular Mass: 373.42286
• Monoisotopic Mass: 373.09839371
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C19H19NO5S/c1-11(21)16-7-8-17(26-16)18(22)20-9-13(14(10-20)19(23)24)12-5-3-4-6-15(12)25-2/h3-8,13-14H,9-10H2,1-2H3,(H,23,24)/t13-,14+/m0/s1
• InChIKey: CXQFXAGSNPJPTI-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(5-acetylthiophene-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(5-acetylthiophene-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(5-acetyl-2-thienyl)carbonyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9977193
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.48808986
• LogD (pH = 7.4): -1.1606152
• Log P: 1.9997616
• Molar Refractivity: 96.6633 cm^3
• Polarizability: 36.768784 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -3.45
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5