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

• ChemBase ID: 692348
• Molecular Formular: C24H31ClN4O
• Molecular Mass: 426.98214
• Monoisotopic Mass: 426.21863931
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NC/C=C/c1ccc(N(C)C)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NC/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H31ClN4O/c1-26-24(30)23-15-21(17-29(23)16-19-6-4-8-20(25)14-19)27-13-5-7-18-9-11-22(12-10-18)28(2)3/h4-12,14,21,23,27H,13,15-17H2,1-3H3,(H,26,30)/b7-5+/t21-,23-/m0/s1
• InChIKey: JTGLRGFKKALCCA-PIWTZRCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.987065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5067512
• LogD (pH = 7.4): 2.052426
• Log P: 3.6515913
• Molar Refractivity: 126.6051 cm^3
• Polarizability: 48.390877 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.06
• LOG S: -4.13
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 7