(3S,4S)-4-propyl-1-[2-(thiophen-3-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 596823
• Molecular Formular: C14H19NO3S
• Molecular Mass: 281.37056
• Monoisotopic Mass: 281.10856447
• SMILES: N1(C[C@@H](C(=O)O)[C@@H](C1)CCC)C(=O)Cc1cscc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1ccsc1
• InChI: InChI=1S/C14H19NO3S/c1-2-3-11-7-15(8-12(11)14(17)18)13(16)6-10-4-5-19-9-10/h4-5,9,11-12H,2-3,6-8H2,1H3,(H,17,18)/t11-,12-/m1/s1
• InChIKey: NAGHWYDHDHSDAQ-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-propyl-1-[2-(thiophen-3-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-propyl-1-[2-(thiophen-3-yl)acetyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-propyl-1-(3-thienylacetyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.8979177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3719301
• LogD (pH = 7.4): -0.39406872
• Log P: 2.0704052
• Molar Refractivity: 73.3875 cm^3
• Polarizability: 28.433714 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: 3
• H Donor: 1
• Log P: 2.27
• LOG S: -3.19
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5