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

• ChemBase ID: 569470
• Molecular Formular: C26H35ClN4O2
• Molecular Mass: 471.0347
• Monoisotopic Mass: 470.24485406
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NC/C=C/c1ccc(N(C)C)cc1)Cc1c(Cl)cccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NC/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C26H35ClN4O2/c1-30(2)23-12-10-20(11-13-23)7-6-14-28-22-17-25(26(32)29-15-16-33-3)31(19-22)18-21-8-4-5-9-24(21)27/h4-13,22,25,28H,14-19H2,1-3H3,(H,29,32)/b7-6+/t22-,25-/m0/s1
• InChIKey: OCQLKDMZLJBTMR-KYYMLOEASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.802735
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.46413887
• LogD (pH = 7.4): 2.0057588
• Log P: 3.604616
• Molar Refractivity: 137.6486 cm^3
• Polarizability: 52.76444 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.36
• LOG S: -4.45
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 9