(2S,4R)-4-amino-1-(5-chloro-2-methoxybenzoyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 558979
• Molecular Formular: C15H20ClN3O3
• Molecular Mass: 325.7906
• Monoisotopic Mass: 325.1193192
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)OC)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(Cl)ccc1OC)N
• InChI: InChI=1S/C15H20ClN3O3/c1-3-18-14(20)12-7-10(17)8-19(12)15(21)11-6-9(16)4-5-13(11)22-2/h4-6,10,12H,3,7-8,17H2,1-2H3,(H,18,20)/t10-,12+/m1/s1
• InChIKey: YLGKUXLTIWNWAN-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(5-chloro-2-methoxybenzoyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(5-chloro-2-methoxybenzoyl)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-(5-chloro-2-methoxybenzoyl)-N-ethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.387038
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.60733
• LogD (pH = 7.4): -1.4052665
• Log P: 0.3323107
• Molar Refractivity: 84.0116 cm^3
• Polarizability: 32.50164 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.05
• LOG S: -2.84
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4