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

• ChemBase ID: 433535
• Molecular Formular: C23H31ClN4O
• Molecular Mass: 414.97144
• Monoisotopic Mass: 414.21863931
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1ccc(N(C)C)cc1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C23H31ClN4O/c1-4-25-23(29)22-13-20(16-28(22)15-18-5-9-19(24)10-6-18)26-14-17-7-11-21(12-8-17)27(2)3/h5-12,20,22,26H,4,13-16H2,1-3H3,(H,25,29)/t20-,22-/m0/s1
• InChIKey: FHXHWOHZFFBLSQ-UNMCSNQZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0007715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18823594
• LogD (pH = 7.4): 1.4438034
• Log P: 3.3984838
• Molar Refractivity: 121.0351 cm^3
• Polarizability: 46.710148 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: 4.14
• LOG S: -3.94
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 6