methyl (2S,4R)-4-(4-chloro-2-propanamidobenzamido)-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 691610
• Molecular Formular: C17H22ClN3O4
• Molecular Mass: 367.82728
• Monoisotopic Mass: 367.12988388
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)C)C(=O)OC)c(NC(=O)CC)cc(cc1)Cl
• Canonical SMILES: CCC(=O)Nc1cc(Cl)ccc1C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC
• InChI: InChI=1S/C17H22ClN3O4/c1-4-15(22)20-13-7-10(18)5-6-12(13)16(23)19-11-8-14(17(24)25-3)21(2)9-11/h5-7,11,14H,4,8-9H2,1-3H3,(H,19,23)(H,20,22)/t11-,14+/m1/s1
• InChIKey: LJVFWTUTWICFLP-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-(4-chloro-2-propanamidobenzamido)-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-(4-chloro-2-propanamidobenzamido)-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-4-{[4-chloro-2-(propionylamino)benzoyl]amino}-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.466403
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.609971
• LogD (pH = 7.4): 2.0332882
• Log P: 2.0425332
• Molar Refractivity: 95.5125 cm^3
• Polarizability: 36.29739 Å^3
• Polar Surface Area: 87.74 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: 2.24
• LOG S: -3.79
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6