(2S,4S)-4-amino-1-[3-(3,4-dimethylphenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 573249
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)C(=O)CCc1cc(c(cc1)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCc1ccc(c(c1)C)C)N
• InChI: InChI=1S/C18H27N3O2/c1-4-20-18(23)16-10-15(19)11-21(16)17(22)8-7-14-6-5-12(2)13(3)9-14/h5-6,9,15-16H,4,7-8,10-11,19H2,1-3H3,(H,20,23)/t15-,16-/m0/s1
• InChIKey: RAACQVNOSLAPBR-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[3-(3,4-dimethylphenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[3-(3,4-dimethylphenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-[3-(3,4-dimethylphenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.540226
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6021984
• LogD (pH = 7.4): -0.40040866
• Log P: 1.3375142
• Molar Refractivity: 91.4784 cm^3
• Polarizability: 35.485096 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.58
• LOG S: -2.86
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5