(2S,4R)-4-(4-chlorobenzamido)-N-ethyl-1-(3-hydroxypropanoyl)pyrrolidine-2-carboxamide

• ChemBase ID: 668045
• Molecular Formular: C17H22ClN3O4
• Molecular Mass: 367.82728
• Monoisotopic Mass: 367.12988388
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2ccc(cc2)Cl)C1)C(=O)CCO
• Canonical SMILES: OCCC(=O)N1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClN3O4/c1-2-19-17(25)14-9-13(10-21(14)15(23)7-8-22)20-16(24)11-3-5-12(18)6-4-11/h3-6,13-14,22H,2,7-10H2,1H3,(H,19,25)(H,20,24)/t13-,14+/m1/s1
• InChIKey: WAUWVQSMJHCXBE-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(4-chlorobenzamido)-N-ethyl-1-(3-hydroxypropanoyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(4-chlorobenzamido)-N-ethyl-1-(3-hydroxypropanoyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(4-chlorobenzoyl)amino]-N-ethyl-1-(3-hydroxypropanoyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.48242
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.27140695
• LogD (pH = 7.4): -0.27140677
• Log P: -0.27140674
• Molar Refractivity: 93.3938 cm^3
• Polarizability: 35.86615 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.1
• LOG S: -3.28
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 6