(3S,4R)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 609183
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: c1(nc(sc1)NC)C(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C17H19N3O3S/c1-10-5-3-4-6-11(10)12-7-20(8-13(12)16(22)23)15(21)14-9-24-17(18-2)19-14/h3-6,9,12-13H,7-8H2,1-2H3,(H,18,19)(H,22,23)/t12-,13+/m0/s1
• InChIKey: VCBGIEMTXAYBSG-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.317256
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0608139
• LogD (pH = 7.4): -0.6810523
• Log P: 2.269557
• Molar Refractivity: 92.668 cm^3
• Polarizability: 34.341515 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.74
• LOG S: -2.35
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4