(2S,4R)-4-[2-(3,4-dimethylphenyl)acetamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 594327
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: [C@@H]1(N(C[C@@H](C1)NC(=O)Cc1cc(c(cc1)C)C)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)Cc1ccc(c(c1)C)C)CC
• InChI: InChI=1S/C20H31N3O2/c1-6-23(7-2)20(25)18-12-17(13-22(18)5)21-19(24)11-16-9-8-14(3)15(4)10-16/h8-10,17-18H,6-7,11-13H2,1-5H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: WFPSQWVXGHWOOG-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[2-(3,4-dimethylphenyl)acetamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-[2-(3,4-dimethylphenyl)acetamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-{[(3,4-dimethylphenyl)acetyl]amino}-N,N-diethyl-1-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.8962145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44887763
• LogD (pH = 7.4): 1.8851197
• Log P: 2.0653818
• Molar Refractivity: 101.6953 cm^3
• Polarizability: 39.167866 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -3.11
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6