methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-{[(5-methylthiophen-2-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate

• ChemBase ID: 687920
• Molecular Formular: C20H23FN2O3S
• Molecular Mass: 390.4716232
• Monoisotopic Mass: 390.14134183
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCc1sc(cc1)C)c1c(F)cccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)NCc1ccc(s1)C
• InChI: InChI=1S/C20H23FN2O3S/c1-12-8-9-13(27-12)11-22-19(24)15-10-17(20(25)26-3)23(2)18(15)14-6-4-5-7-16(14)21/h4-9,15,17-18H,10-11H2,1-3H3,(H,22,24)/t15-,17-,18-/m0/s1
• InChIKey: CSYBQVLIPYOYRR-SZMVWBNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-{[(5-methylthiophen-2-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-{[(5-methylthiophen-2-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4S*,5R*)-5-(2-fluorophenyl)-1-methyl-4-({[(5-methyl-2-thienyl)methyl]amino}carbonyl)-2-pyrrolidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7272415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6528473
• LogD (pH = 7.4): 3.4103367
• Log P: 3.4373434
• Molar Refractivity: 101.9909 cm^3
• Polarizability: 39.384388 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -3.73
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5