(2S,4R)-4-amino-N-[2-(2-ethoxyphenyl)ethyl]pyrrolidine-2-carboxamide

• ChemBase ID: 364637
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: N1[C@H](C(=O)NCCc2c(OCC)cccc2)C[C@H](C1)N
• Canonical SMILES: CCOc1ccccc1CCNC(=O)[C@H]1NC[C@@H](C1)N
• InChI: InChI=1S/C15H23N3O2/c1-2-20-14-6-4-3-5-11(14)7-8-17-15(19)13-9-12(16)10-18-13/h3-6,12-13,18H,2,7-10,16H2,1H3,(H,17,19)/t12-,13+/m1/s1
• InChIKey: BDPMRYGJXMRNEW-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.545873
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.1443014
• LogD (pH = 7.4): -2.0139427
• Log P: 0.27728364
• Molar Refractivity: 78.338 cm^3
• Polarizability: 31.108398 Å^3
• Polar Surface Area: 76.38 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: 0.37
• LOG S: -1.54
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6