(3S,4R)-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 333137
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cnccc2)C(=O)O)c(nc(s1)NC)C
• Canonical SMILES: CNc1sc(c(n1)C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C16H18N4O3S/c1-9-13(24-16(17-2)19-9)14(21)20-7-11(12(8-20)15(22)23)10-4-3-5-18-6-10/h3-6,11-12H,7-8H2,1-2H3,(H,17,19)(H,22,23)/t11-,12+/m0/s1
• InChIKey: HULIIXCIVPFQJZ-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9995048
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9808694
• LogD (pH = 7.4): -2.6145484
• Log P: -0.46915346
• Molar Refractivity: 90.2175 cm^3
• Polarizability: 33.485268 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.75
• LOG S: -1.09
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4