(2S,4S,5R)-5-(4-chlorophenyl)-4-{[2-(dimethylamino)ethyl]carbamoyl}-1,2-dimethylpyrrolidine-2-carboxylic acid

• ChemBase ID: 454949
• Molecular Formular: C18H26ClN3O3
• Molecular Mass: 367.87034
• Monoisotopic Mass: 367.16626939
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NCCN(C)C)(C(=O)O)C)C
• Canonical SMILES: CN(CCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)C)(C)C(=O)O)C
• InChI: InChI=1S/C18H26ClN3O3/c1-18(17(24)25)11-14(16(23)20-9-10-21(2)3)15(22(18)4)12-5-7-13(19)8-6-12/h5-8,14-15H,9-11H2,1-4H3,(H,20,23)(H,24,25)/t14-,15-,18-/m0/s1
• InChIKey: IADFKZVKDIMJAB-MPGHIAIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-5-(4-chlorophenyl)-4-{[2-(dimethylamino)ethyl]carbamoyl}-1,2-dimethylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-5-(4-chlorophenyl)-4-{[2-(dimethylamino)ethyl]carbamoyl}-1,2-dimethylpyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-5-(4-chlorophenyl)-4-({[2-(dimethylamino)ethyl]amino}carbonyl)-1,2-dimethylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4189231
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6330311
• LogD (pH = 7.4): -1.8721917
• Log P: -1.0291675
• Molar Refractivity: 97.9838 cm^3
• Polarizability: 38.355927 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.51
• LOG S: -5.24
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6