(3S,4S)-1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 502381
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1nc(sc1)NC)c1ncccc1)C(=O)O
• Canonical SMILES: CNc1scc(n1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C15H18N4O2S/c1-16-15-18-10(9-22-15)6-19-7-11(12(8-19)14(20)21)13-4-2-3-5-17-13/h2-5,9,11-12H,6-8H2,1H3,(H,16,18)(H,20,21)/t11-,12-/m1/s1
• InChIKey: AGTXQWUKLQGCHM-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3987498
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6289768
• LogD (pH = 7.4): -1.7141539
• Log P: -1.6297473
• Molar Refractivity: 84.5157 cm^3
• Polarizability: 32.171036 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.07
• LOG S: -2.23
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5