(3S,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 846252
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)Cc1cc2c(nsn2)cc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H19N3O3S/c1-25-18-5-3-2-4-13(18)14-10-22(11-15(14)19(23)24)9-12-6-7-16-17(8-12)21-26-20-16/h2-8,14-15H,9-11H2,1H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: XORXFYGLTHTZSD-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3502
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4531711
• LogD (pH = 7.4): 0.4432478
• Log P: 0.454561
• Molar Refractivity: 99.7398 cm^3
• Polarizability: 39.258606 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.74
• LOG S: -6.3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 5