(3S,4S)-4-cyclopropyl-1-[3-(thiophen-3-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 645909
• Molecular Formular: C15H19NO3S
• Molecular Mass: 293.38126
• Monoisotopic Mass: 293.10856447
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1cscc1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CCc1ccsc1
• InChI: InChI=1S/C15H19NO3S/c17-14(4-1-10-5-6-20-9-10)16-7-12(11-2-3-11)13(8-16)15(18)19/h5-6,9,11-13H,1-4,7-8H2,(H,18,19)/t12-,13+/m0/s1
• InChIKey: RTDBMDKVOCDLRE-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[3-(thiophen-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[3-(thiophen-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[3-(3-thienyl)propanoyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.795871
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1118919
• LogD (pH = 7.4): -0.6627745
• Log P: 1.8936983
• Molar Refractivity: 76.1339 cm^3
• Polarizability: 29.550808 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: 2.09
• LOG S: -3.12
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5