(2S,4S)-N-ethyl-4-(2-methoxyacetamido)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 391611
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: N1(C(=O)Cc2cc(ccc2)C)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)COC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1cccc(c1)C)NC(=O)COC
• InChI: InChI=1S/C19H27N3O4/c1-4-20-19(25)16-10-15(21-17(23)12-26-3)11-22(16)18(24)9-14-7-5-6-13(2)8-14/h5-8,15-16H,4,9-12H2,1-3H3,(H,20,25)(H,21,23)/t15-,16-/m0/s1
• InChIKey: MZOGWSDOZWIIKZ-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-(2-methoxyacetamido)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-(2-methoxyacetamido)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-[(methoxyacetyl)amino]-1-[(3-methylphenyl)acetyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.343188
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.024249123
• LogD (pH = 7.4): 0.024249088
• Log P: 0.024249133
• Molar Refractivity: 97.7334 cm^3
• Polarizability: 37.81089 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.12
• LOG S: -3.25
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7