(3S,4S)-1-[(5-acetylthiophen-3-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 418392
• Molecular Formular: C15H19NO3S
• Molecular Mass: 293.38126
• Monoisotopic Mass: 293.10856447
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1cc(sc1)C(=O)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C15H19NO3S/c1-9(17)14-4-10(8-20-14)5-16-6-12(11-2-3-11)13(7-16)15(18)19/h4,8,11-13H,2-3,5-7H2,1H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: DVQCEKNAGLYQCG-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(5-acetylthiophen-3-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[(5-acetylthiophen-3-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(5-acetyl-3-thienyl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.445663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.92302704
• LogD (pH = 7.4): -0.94875157
• Log P: -0.92168903
• Molar Refractivity: 77.3393 cm^3
• Polarizability: 29.921589 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -4.52
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5