(2S,4S)-4-(5-chloro-2-hydroxybenzamido)-N-ethyl-1-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 369530
• Molecular Formular: C17H24ClN3O4
• Molecular Mass: 369.84316
• Monoisotopic Mass: 369.14553394
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)CCOC)C(=O)NCC)c(ccc(c1)Cl)O
• Canonical SMILES: COCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cc(Cl)ccc1O
• InChI: InChI=1S/C17H24ClN3O4/c1-3-19-17(24)14-9-12(10-21(14)6-7-25-2)20-16(23)13-8-11(18)4-5-15(13)22/h4-5,8,12,14,22H,3,6-7,9-10H2,1-2H3,(H,19,24)(H,20,23)/t12-,14-/m0/s1
• InChIKey: WSRJFGFTHYAEOE-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(5-chloro-2-hydroxybenzamido)-N-ethyl-1-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(5-chloro-2-hydroxybenzamido)-N-ethyl-1-(2-methoxyethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(5-chloro-2-hydroxybenzoyl)amino]-N-ethyl-1-(2-methoxyethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6917834
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.32529205
• LogD (pH = 7.4): 1.1414733
• Log P: 1.1745278
• Molar Refractivity: 95.7454 cm^3
• Polarizability: 36.825108 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.41
• LOG S: -2.52
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 7