(3S,4S)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 866280
• Molecular Formular: C15H22N2O3S
• Molecular Mass: 310.41178
• Monoisotopic Mass: 310.13511357
• SMILES: N1(C[C@@H](C(=O)O)[C@@H](C1)CCC)C(=O)CCc1c(ncs1)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1scnc1C
• InChI: InChI=1S/C15H22N2O3S/c1-3-4-11-7-17(8-12(11)15(19)20)14(18)6-5-13-10(2)16-9-21-13/h9,11-12H,3-8H2,1-2H3,(H,19,20)/t11-,12-/m1/s1
• InChIKey: GDKWJPHQSXPUCF-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4797764
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.58302784
• LogD (pH = 7.4): -1.1807445
• Log P: 1.5483867
• Molar Refractivity: 80.6207 cm^3
• Polarizability: 31.17837 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: 1.79
• LOG S: -2.99
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 6