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

• ChemBase ID: 648263
• Molecular Formular: C18H22N2O4S
• Molecular Mass: 362.44328
• Monoisotopic Mass: 362.13002819
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)Cc1nc(sc1)C)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1csc(n1)C
• InChI: InChI=1S/C18H22N2O4S/c1-11-19-12(10-25-11)7-20-8-14(15(9-20)18(21)22)13-5-4-6-16(23-2)17(13)24-3/h4-6,10,14-15H,7-9H2,1-3H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: VELYDXFDNDQSKI-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4599469
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9588424
• LogD (pH = 7.4): -1.048746
• Log P: -0.95955426
• Molar Refractivity: 94.8475 cm^3
• Polarizability: 36.89461 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.68
• LOG S: -5.35
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6