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

• ChemBase ID: 654907
• Molecular Formular: C21H30N2O5
• Molecular Mass: 390.4733
• Monoisotopic Mass: 390.21547207
• SMILES: N1([C@H]([C@@H](C(=O)N(CC(=O)OCC)C)C[C@]1(C(=O)OC)C)c1c(C)cccc1)C
• Canonical SMILES: CCOC(=O)CN(C(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)OC)C
• InChI: InChI=1S/C21H30N2O5/c1-7-28-17(24)13-22(4)19(25)16-12-21(3,20(26)27-6)23(5)18(16)15-11-9-8-10-14(15)2/h8-11,16,18H,7,12-13H2,1-6H3/t16-,18-,21-/m0/s1
• InChIKey: SIPPPNMQDAHBQK-MDKPJZGXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.036894813
• LogD (pH = 7.4): 1.6735413
• Log P: 2.161975
• Molar Refractivity: 105.4692 cm^3
• Polarizability: 41.429718 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.56
• LOG S: -2.8
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5