methyl (2S,4R)-4-(dimethylamino)-1-(2-methoxybenzenesulfonyl)pyrrolidine-2-carboxylate

• ChemBase ID: 541332
• Molecular Formular: C15H22N2O5S
• Molecular Mass: 342.41058
• Monoisotopic Mass: 342.12494281
• SMILES: S(=O)(=O)(N1[C@@H](C[C@H](C1)N(C)C)C(=O)OC)c1c(OC)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1ccccc1OC)N(C)C
• InChI: InChI=1S/C15H22N2O5S/c1-16(2)11-9-12(15(18)22-4)17(10-11)23(19,20)14-8-6-5-7-13(14)21-3/h5-8,11-12H,9-10H2,1-4H3/t11-,12+/m1/s1
• InChIKey: GSYGNQFLGHLZJP-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-(dimethylamino)-1-(2-methoxybenzenesulfonyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-(dimethylamino)-1-(2-methoxybenzenesulfonyl)pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-4-(dimethylamino)-1-[(2-methoxyphenyl)sulfonyl]pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Log P: 0.6716375
• Molar Refractivity: 85.6572 cm^3
• Polarizability: 34.480747 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0813098
• LogD (pH = 7.4): 0.43800303

供应商提供(Chembridge)

• Log P: 1.37
• LOG S: -1.86
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0