methyl (2S,4R)-1-(2-chloro-6-methylbenzenesulfonyl)-4-(dimethylamino)pyrrolidine-2-carboxylate

• ChemBase ID: 582213
• Molecular Formular: C15H21ClN2O4S
• Molecular Mass: 360.85624
• Monoisotopic Mass: 360.09105584
• SMILES: S(=O)(=O)(N1[C@@H](C[C@H](C1)N(C)C)C(=O)OC)c1c(Cl)cccc1C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1c(C)cccc1Cl)N(C)C
• InChI: InChI=1S/C15H21ClN2O4S/c1-10-6-5-7-12(16)14(10)23(20,21)18-9-11(17(2)3)8-13(18)15(19)22-4/h5-7,11,13H,8-9H2,1-4H3/t11-,13+/m1/s1
• InChIKey: CWTKWWKJRJSJDY-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-(2-chloro-6-methylbenzenesulfonyl)-4-(dimethylamino)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-(2-chloro-6-methylbenzenesulfonyl)-4-(dimethylamino)pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-1-[(2-chloro-6-methylphenyl)sulfonyl]-4-(dimethylamino)pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.19382736
• LogD (pH = 7.4): 1.7131402
• Log P: 1.9467748
• Molar Refractivity: 89.04 cm^3
• Polarizability: 35.638973 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.6
• LOG S: -3.04
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4