(3S,4R)-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 853162
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1)C
• InChI: InChI=1S/C17H20N4O3S/c1-20(2)9-15-19-14(10-25-15)16(22)21-7-12(13(8-21)17(23)24)11-4-3-5-18-6-11/h3-6,10,12-13H,7-9H2,1-2H3,(H,23,24)/t12-,13+/m0/s1
• InChIKey: MWAYZKMZVIILJL-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4883938
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.932267
• LogD (pH = 7.4): -2.7653317
• Log P: -1.9948205
• Molar Refractivity: 93.6725 cm^3
• Polarizability: 35.763687 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.7
• LOG S: -1.24
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5