3-amino-1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 595380
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: C1(C(=O)O)(CN(Cc2sc(nc2)c2cc(OC)ccc2)CC1)N
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C16H19N3O3S/c1-22-12-4-2-3-11(7-12)14-18-8-13(23-14)9-19-6-5-16(17,10-19)15(20)21/h2-4,7-8H,5-6,9-10,17H2,1H3,(H,20,21)
• InChIKey: HKGZYJZUJRPIDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9383297
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.802468
• LogD (pH = 7.4): -0.96684384
• Log P: -0.96294665
• Molar Refractivity: 97.7988 cm^3
• Polarizability: 34.795967 Å^3
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.15
• LOG S: -5.54
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 5