(3S,4R)-1-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 323139
• Molecular Formular: C18H20N2O3S2
• Molecular Mass: 376.493
• Monoisotopic Mass: 376.09153451
• SMILES: N1(C(=O)Cc2nc(sc2)SCC)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: CCSc1scc(n1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H20N2O3S2/c1-2-24-18-19-13(11-25-18)8-16(21)20-9-14(15(10-20)17(22)23)12-6-4-3-5-7-12/h3-7,11,14-15H,2,8-10H2,1H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: IDBDPPDGOOLQAK-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.192254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8176274
• LogD (pH = 7.4): 0.10529315
• Log P: 3.1447701
• Molar Refractivity: 99.0411 cm^3
• Polarizability: 38.372513 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -4.53
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 6