(2S)-1-(4-{[(3-methylthiophen-2-yl)methyl]amino}benzoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 647258
• Molecular Formular: C18H20N2O3S
• Molecular Mass: 344.428
• Monoisotopic Mass: 344.11946351
• SMILES: N1(C(=O)c2ccc(NCc3c(ccs3)C)cc2)[C@H](C(=O)O)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)O)c1ccc(cc1)NCc1sccc1C
• InChI: InChI=1S/C18H20N2O3S/c1-12-8-10-24-16(12)11-19-14-6-4-13(5-7-14)17(21)20-9-2-3-15(20)18(22)23/h4-8,10,15,19H,2-3,9,11H2,1H3,(H,22,23)/t15-/m0/s1
• InChIKey: BIFHNJDTRNMYKS-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(4-{[(3-methylthiophen-2-yl)methyl]amino}benzoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(4-{[(3-methylthiophen-2-yl)methyl]amino}benzoyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S)-1-(4-{[(3-methyl-2-thienyl)methyl]amino}benzoyl)pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7489543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1220857
• LogD (pH = 7.4): -0.3419071
• Log P: 2.7226331
• Molar Refractivity: 95.0382 cm^3
• Polarizability: 35.16944 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.76
• LOG S: -4.07
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5