(3S,4R)-4-(2-methoxyphenyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 574542
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1c(ncs1)C)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1scnc1C
• InChI: InChI=1S/C19H22N2O4S/c1-12-17(26-11-20-12)7-8-18(22)21-9-14(15(10-21)19(23)24)13-5-3-4-6-16(13)25-2/h3-6,11,14-15H,7-10H2,1-2H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: GRSDCQBSKABEAH-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2-methoxyphenyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2-methoxyphenyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2-methoxyphenyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3281274
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.52879596
• LogD (pH = 7.4): -1.2109325
• Log P: 1.6299238
• Molar Refractivity: 97.9769 cm^3
• Polarizability: 37.753574 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.04
• LOG S: -3.67
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 6