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

• ChemBase ID: 711756
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(OC)cccc2)C(=O)O)c(nc(s1)NC)C
• Canonical SMILES: CNc1sc(c(n1)C)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C18H21N3O4S/c1-10-15(26-18(19-2)20-10)16(22)21-8-12(13(9-21)17(23)24)11-6-4-5-7-14(11)25-3/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)(H,23,24)/t12-,13+/m0/s1
• InChIKey: KFUROIMPOLUKII-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.240571
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.1872223
• LogD (pH = 7.4): -1.5352262
• Log P: 1.4764237
• Molar Refractivity: 98.8376 cm^3
• Polarizability: 36.886757 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.66
• LOG S: -2.5
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 5