(2S,4S)-4-amino-1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 724700
• Molecular Formular: C13H16Cl2N2O3
• Molecular Mass: 319.18374
• Monoisotopic Mass: 318.05379774
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)Cc1c(c(cc(c1)Cl)Cl)OC
• Canonical SMILES: COc1c(cc(cc1Cl)Cl)CN1C[C@H](C[C@H]1C(=O)O)N
• InChI: InChI=1S/C13H16Cl2N2O3/c1-20-12-7(2-8(14)3-10(12)15)5-17-6-9(16)4-11(17)13(18)19/h2-3,9,11H,4-6,16H2,1H3,(H,18,19)/t9-,11-/m0/s1
• InChIKey: RUSFALHDELOODX-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-(3,5-dichloro-2-methoxybenzyl)-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8803852
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46557656
• LogD (pH = 7.4): -0.45903876
• Log P: -0.4576422
• Molar Refractivity: 77.0198 cm^3
• Polarizability: 30.577076 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.64
• LOG S: -5.0
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 4