(2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 781102
• Molecular Formular: C19H26ClN3O3
• Molecular Mass: 379.88104
• Monoisotopic Mass: 379.16626939
• SMILES: N1([C@@](C[C@H](C(=O)N2CCN(CC2)C)[C@@H]1c1ccc(cc1)Cl)(C(=O)O)C)C
• Canonical SMILES: CN1CCN(CC1)C(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)C)(C)C(=O)O
• InChI: InChI=1S/C19H26ClN3O3/c1-19(18(25)26)12-15(17(24)23-10-8-21(2)9-11-23)16(22(19)3)13-4-6-14(20)7-5-13/h4-7,15-16H,8-12H2,1-3H3,(H,25,26)/t15-,16-,19-/m0/s1
• InChIKey: PZEIHGVCHJWQBW-BXWFABGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-5-(4-chlorophenyl)-1,2-dimethyl-4-[(4-methylpiperazin-1-yl)carbonyl]pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5329636
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1988955
• LogD (pH = 7.4): -0.8868134
• Log P: -0.81176513
• Molar Refractivity: 100.9115 cm^3
• Polarizability: 39.471508 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.02
• LOG S: -5.76
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 3