(2S,4S)-1-benzyl-N-methyl-4-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}pyrrolidine-2-carboxamide

• ChemBase ID: 421199
• Molecular Formular: C23H29N3O
• Molecular Mass: 363.49586
• Monoisotopic Mass: 363.23106256
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NC/C(=C/c1ccccc1)/C)Cc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NC/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C23H29N3O/c1-18(13-19-9-5-3-6-10-19)15-25-21-14-22(23(27)24-2)26(17-21)16-20-11-7-4-8-12-20/h3-13,21-22,25H,14-17H2,1-2H3,(H,24,27)/b18-13+/t21-,22-/m0/s1
• InChIKey: NOCPNVCJKDYZSB-PZYLNZHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-benzyl-N-methyl-4-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-benzyl-N-methyl-4-{[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-benzyl-N-methyl-4-{[(2E)-2-methyl-3-phenyl-2-propen-1-yl]amino}-L-prolinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 3.59
• LOG S: -2.78

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.802832
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.025371408
• LogD (pH = 7.4): 1.4767225
• Log P: 3.1828642
• Molar Refractivity: 111.6537 cm^3
• Polarizability: 43.59808 Å^3
• Polar Surface Area: 44.37 Å^2