methyl (2S,4S,5R)-4-[(2-methoxy-2-oxoethyl)(methyl)carbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate

• ChemBase ID: 469719
• Molecular Formular: C20H28N2O5
• Molecular Mass: 376.44672
• Monoisotopic Mass: 376.19982201
• SMILES: N1([C@H]([C@@H](C(=O)N(CC(=O)OC)C)C[C@]1(C(=O)OC)C)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)CN(C(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)OC)C
• InChI: InChI=1S/C20H28N2O5/c1-13-9-7-8-10-14(13)17-15(18(24)21(3)12-16(23)26-5)11-20(2,22(17)4)19(25)27-6/h7-10,15,17H,11-12H2,1-6H3/t15-,17-,20-/m0/s1
• InChIKey: XBCFZBFENSMWGQ-KNBMTAEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S,5R)-4-[(2-methoxy-2-oxoethyl)(methyl)carbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S,5R)-4-[(2-methoxy-2-oxoethyl)(methyl)carbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4S*,5R*)-4-{[(2-methoxy-2-oxoethyl)(methyl)amino]carbonyl}-1,2-dimethyl-5-(2-methylphenyl)-2-pyrrolidinecarboxylate

CALCULATED PROPERTIES

JChem

• Polarizability: 39.593655 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.39370278
• LogD (pH = 7.4): 1.3167334
• Log P: 1.805167
• Molar Refractivity: 100.7206 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0
• Log P: 3.03
• LOG S: -2.15