(2S,4R)-1-[2-(2,4-dichlorophenoxy)acetyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid

• ChemBase ID: 446533
• Molecular Formular: C15H18Cl2N2O4
• Molecular Mass: 361.22042
• Monoisotopic Mass: 360.06436243
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)C(=O)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1C(=O)COc1ccc(cc1Cl)Cl)N(C)C
• InChI: InChI=1S/C15H18Cl2N2O4/c1-18(2)10-6-12(15(21)22)19(7-10)14(20)8-23-13-4-3-9(16)5-11(13)17/h3-5,10,12H,6-8H2,1-2H3,(H,21,22)/t10-,12+/m1/s1
• InChIKey: AXVHMCCNFHLHCC-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[2-(2,4-dichlorophenoxy)acetyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-1-[2-(2,4-dichlorophenoxy)acetyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• Synonyms: (4R)-1-[(2,4-dichlorophenoxy)acetyl]-4-(dimethylamino)-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1879728
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.93340784
• LogD (pH = 7.4): -0.94336176
• Log P: -0.932538
• Molar Refractivity: 86.2466 cm^3
• Polarizability: 34.00019 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.44
• LOG S: -3.06
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5