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

• ChemBase ID: 345388
• Molecular Formular: C26H29N3O2
• Molecular Mass: 415.52736
• Monoisotopic Mass: 415.22597718
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1cc(Oc2ccccc2)ccc1)Cc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C26H29N3O2/c1-27-26(30)25-16-22(19-29(25)18-20-9-4-2-5-10-20)28-17-21-11-8-14-24(15-21)31-23-12-6-3-7-13-23/h2-15,22,25,28H,16-19H2,1H3,(H,27,30)/t22-,25-/m0/s1
• InChIKey: UXEBXVVMVGINET-DHLKQENFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 0.63714707
• LogD (pH = 7.4): 2.1479526
• Log P: 3.8298743
• Molar Refractivity: 123.2939 cm^3
• Polarizability: 48.546486 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.514149
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 2
• Log P: 4.83
• LOG S: -3.32
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4