(2S,4R)-4-amino-N-ethyl-1-[2-(2-methoxyphenoxy)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 318907
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)C(=O)COc1c(OC)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)COc1ccccc1OC)N
• InChI: InChI=1S/C16H23N3O4/c1-3-18-16(21)12-8-11(17)9-19(12)15(20)10-23-14-7-5-4-6-13(14)22-2/h4-7,11-12H,3,8-10,17H2,1-2H3,(H,18,21)/t11-,12+/m1/s1
• InChIKey: JDAXYPZFNOWYIH-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-[2-(2-methoxyphenoxy)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-[2-(2-methoxyphenoxy)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-ethyl-1-[(2-methoxyphenoxy)acetyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.97149
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5487087
• LogD (pH = 7.4): -2.346886
• Log P: -0.60900486
• Molar Refractivity: 84.4984 cm^3
• Polarizability: 33.346714 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.69
• LOG S: -2.13
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 6