(2S,4R)-4-amino-N-methyl-1-(2-phenoxybenzoyl)pyrrolidine-2-carboxamide

• ChemBase ID: 733348
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: N1(C(=O)c2c(Oc3ccccc3)cccc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccccc1Oc1ccccc1)N
• InChI: InChI=1S/C19H21N3O3/c1-21-18(23)16-11-13(20)12-22(16)19(24)15-9-5-6-10-17(15)25-14-7-3-2-4-8-14/h2-10,13,16H,11-12,20H2,1H3,(H,21,23)/t13-,16+/m1/s1
• InChIKey: HUDGIJKCOZDVSQ-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-(2-phenoxybenzoyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-(2-phenoxybenzoyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-methyl-1-(2-phenoxybenzoyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.987385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9102243
• LogD (pH = 7.4): -0.7081612
• Log P: 1.0294166
• Molar Refractivity: 94.2358 cm^3
• Polarizability: 36.54599 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: 0.06
• LOG S: -3.04
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4