(2S,4R)-N,N-diethyl-4-[2-(2-methylphenyl)acetamido]-1-propanoylpyrrolidine-2-carboxamide

• ChemBase ID: 502746
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)Cc1c(C)cccc1)C(=O)CC
• Canonical SMILES: CCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)Cc1ccccc1C
• InChI: InChI=1S/C21H31N3O3/c1-5-20(26)24-14-17(13-18(24)21(27)23(6-2)7-3)22-19(25)12-16-11-9-8-10-15(16)4/h8-11,17-18H,5-7,12-14H2,1-4H3,(H,22,25)/t17-,18+/m1/s1
• InChIKey: HWTSTAOUCGPEIG-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N,N-diethyl-4-[2-(2-methylphenyl)acetamido]-1-propanoylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,N-diethyl-4-[2-(2-methylphenyl)acetamido]-1-propanoylpyrrolidine-2-carboxamide
• Synonyms: (4R)-N,N-diethyl-4-{[(2-methylphenyl)acetyl]amino}-1-propionyl-L-prolinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.11
• LOG S: -2.87
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 1.4793905
• LogD (pH = 7.4): 1.4793905
• Log P: 1.4793905
• Molar Refractivity: 105.5522 cm^3
• Polarizability: 40.774284 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.719763
• H Acceptors: 3
• H Donor: 1