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

• ChemBase ID: 568977
• Molecular Formular: C22H29ClN4O
• Molecular Mass: 400.94486
• Monoisotopic Mass: 400.20298925
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1ccc(N(C)C)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H29ClN4O/c1-24-22(28)21-12-19(15-27(21)14-17-5-4-6-18(23)11-17)25-13-16-7-9-20(10-8-16)26(2)3/h4-11,19,21,25H,12-15H2,1-3H3,(H,24,28)/t19-,21-/m0/s1
• InChIKey: ZVVDHACAJLJJTD-FPOVZHCZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.061039
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16753292
• LogD (pH = 7.4): 1.0870343
• Log P: 3.0416758
• Molar Refractivity: 116.2865 cm^3
• Polarizability: 44.867664 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.61
• LOG S: -3.37
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 6