(2S,4R)-N-ethyl-1-methyl-4-(4-oxo-4-phenylbutanamido)pyrrolidine-2-carboxamide

• ChemBase ID: 392417
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CCC(=O)c1ccccc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C)NC(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C18H25N3O3/c1-3-19-18(24)15-11-14(12-21(15)2)20-17(23)10-9-16(22)13-7-5-4-6-8-13/h4-8,14-15H,3,9-12H2,1-2H3,(H,19,24)(H,20,23)/t14-,15+/m1/s1
• InChIKey: UOACQQVWPZZSFP-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-ethyl-1-methyl-4-(4-oxo-4-phenylbutanamido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-ethyl-1-methyl-4-(4-oxo-4-phenylbutanamido)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-ethyl-1-methyl-4-[(4-oxo-4-phenylbutanoyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.765722
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.54036933
• LogD (pH = 7.4): 0.17866625
• Log P: 0.20281692
• Molar Refractivity: 91.9561 cm^3
• Polarizability: 35.701054 Å^3
• Polar Surface Area: 78.51 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: -0.03
• LOG S: -2.9
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7