methyl (2S,4S)-4-(2,6-dichlorobenzamido)-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 570624
• Molecular Formular: C14H16Cl2N2O3
• Molecular Mass: 331.19444
• Monoisotopic Mass: 330.05379774
• SMILES: C(=O)(c1c(Cl)cccc1Cl)N[C@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H16Cl2N2O3/c1-18-7-8(6-11(18)14(20)21-2)17-13(19)12-9(15)4-3-5-10(12)16/h3-5,8,11H,6-7H2,1-2H3,(H,17,19)/t8-,11-/m0/s1
• InChIKey: QMZFZJQWBAZTSG-KWQFWETISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(2,6-dichlorobenzamido)-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-(2,6-dichlorobenzamido)-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4S)-4-[(2,6-dichlorobenzoyl)amino]-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.604825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6775221
• LogD (pH = 7.4): 2.0507205
• Log P: 2.0583315
• Molar Refractivity: 80.8274 cm^3
• Polarizability: 31.49935 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -2.7
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4