(3S,4R)-4-(2-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 623875
• Molecular Formular: C17H18N2O4S
• Molecular Mass: 346.40082
• Monoisotopic Mass: 346.09872807
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(OC)cccc2)C(=O)O)nc(sc1)C
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1csc(n1)C
• InChI: InChI=1S/C17H18N2O4S/c1-10-18-14(9-24-10)16(20)19-7-12(13(8-19)17(21)22)11-5-3-4-6-15(11)23-2/h3-6,9,12-13H,7-8H2,1-2H3,(H,21,22)/t12-,13+/m0/s1
• InChIKey: QEJZAQKRWYDIEE-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.189342
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23556459
• LogD (pH = 7.4): -1.476287
• Log P: 1.564501
• Molar Refractivity: 88.8636 cm^3
• Polarizability: 33.902466 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.73
• LOG S: -2.35
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 4