(2S,4S)-4-amino-N-ethyl-1-(5-oxo-5-phenylpentanoyl)pyrrolidine-2-carboxamide

• ChemBase ID: 461618
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)C(=O)CCCC(=O)c1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCCC(=O)c1ccccc1)N
• InChI: InChI=1S/C18H25N3O3/c1-2-20-18(24)15-11-14(19)12-21(15)17(23)10-6-9-16(22)13-7-4-3-5-8-13/h3-5,7-8,14-15H,2,6,9-12,19H2,1H3,(H,20,24)/t14-,15-/m0/s1
• InChIKey: CLEYFMHSXXUDQI-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-ethyl-1-(5-oxo-5-phenylpentanoyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-ethyl-1-(5-oxo-5-phenylpentanoyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-ethyl-1-(5-oxo-5-phenylpentanoyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.170148
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8377266
• LogD (pH = 7.4): -1.4949356
• Log P: 0.055433325
• Molar Refractivity: 91.3845 cm^3
• Polarizability: 35.701077 Å^3
• Polar Surface Area: 92.5 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: 0.37
• LOG S: -1.93
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 7