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

• ChemBase ID: 705848
• Molecular Formular: C26H34N4O
• Molecular Mass: 418.57436
• Monoisotopic Mass: 418.27326173
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NC/C=C/c1ccc(N(C)C)cc1)C/C=C/c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C/C=C/c1ccccc1)NC/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C26H34N4O/c1-27-26(31)25-19-23(20-30(25)18-8-12-21-9-5-4-6-10-21)28-17-7-11-22-13-15-24(16-14-22)29(2)3/h4-16,23,25,28H,17-20H2,1-3H3,(H,27,31)/b11-7+,12-8+/t23-,25-/m0/s1
• InChIKey: PZDAFEZSIRHRIW-BJIUCVKCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.791862
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4833501
• LogD (pH = 7.4): 2.0561368
• Log P: 3.6574624
• Molar Refractivity: 132.1189 cm^3
• Polarizability: 50.098774 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.98
• LOG S: -4.22
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 8