(2S,4S)-1-benzyl-N-ethyl-4-{[(3-phenoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase ID: 764553
• Molecular Formular: C27H31N3O2
• Molecular Mass: 429.55394
• Monoisotopic Mass: 429.24162725
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(Oc2ccccc2)ccc1)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C27H31N3O2/c1-2-28-27(31)26-17-23(20-30(26)19-21-10-5-3-6-11-21)29-18-22-12-9-15-25(16-22)32-24-13-7-4-8-14-24/h3-16,23,26,29H,2,17-20H2,1H3,(H,28,31)/t23-,26-/m0/s1
• InChIKey: VNVOXSDGGNBZLT-OZXSUGGESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-benzyl-N-ethyl-4-{[(3-phenoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-benzyl-N-ethyl-4-{[(3-phenoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-benzyl-N-ethyl-4-[(3-phenoxybenzyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.44727
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9884058
• LogD (pH = 7.4): 2.504356
• Log P: 4.186682
• Molar Refractivity: 128.0425 cm^3
• Polarizability: 50.39225 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 5.36
• LOG S: -3.89
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8