methyl (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1-methyl-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylate

• ChemBase ID: 439392
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: [C@]1(N([C@H]([C@@H](C(=O)N(CC)C)C1)c1cnccc1)C)(C(=O)OC)CC(C)C
• Canonical SMILES: CCN(C(=O)[C@H]1C[C@@](N([C@H]1c1cccnc1)C)(CC(C)C)C(=O)OC)C
• InChI: InChI=1S/C20H31N3O3/c1-7-22(4)18(24)16-12-20(11-14(2)3,19(25)26-6)23(5)17(16)15-9-8-10-21-13-15/h8-10,13-14,16-17H,7,11-12H2,1-6H3/t16-,17-,20-/m0/s1
• InChIKey: PRWJLIVCNQEIHV-ZWOKBUDYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1-methyl-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1-methyl-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4S*,5R*)-4-{[ethyl(methyl)amino]carbonyl}-2-isobutyl-1-methyl-5-(3-pyridinyl)-2-pyrrolidinecarboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 2.63
• LOG S: -2.2

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.04063929
• LogD (pH = 7.4): 1.6900253
• Log P: 2.0611138
• Molar Refractivity: 101.091 cm^3
• Polarizability: 39.822113 Å^3
• Polar Surface Area: 62.74 Å^2