(3S,4S)-4-cyclopropyl-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 848625
• Molecular Formular: C15H19NO3S
• Molecular Mass: 293.38126
• Monoisotopic Mass: 293.10856447
• SMILES: N1(C(=O)c2sc(c(c2)C)C)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(c1sc(c(c1)C)C)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H19NO3S/c1-8-5-13(20-9(8)2)14(17)16-6-11(10-3-4-10)12(7-16)15(18)19/h5,10-12H,3-4,6-7H2,1-2H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: HPUYSHGPXOYLBU-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[(4,5-dimethyl-2-thienyl)carbonyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.7236505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9178977
• LogD (pH = 7.4): 0.14041966
• Log P: 2.760686
• Molar Refractivity: 77.3631 cm^3
• Polarizability: 29.204557 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.13
• LOG S: -3.16
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3