propan-2-yl 2-chloro-5-{[3-(dimethylamino)pyrrolidine-1-carbonyl]amino}benzoate

• ChemBase ID: 557920
• Molecular Formular: C17H24ClN3O3
• Molecular Mass: 353.84376
• Monoisotopic Mass: 353.15061932
• SMILES: C(=O)(N1CC(CC1)N(C)C)Nc1cc(C(=O)OC(C)C)c(cc1)Cl
• Canonical SMILES: CC(OC(=O)c1cc(ccc1Cl)NC(=O)N1CCC(C1)N(C)C)C
• InChI: InChI=1S/C17H24ClN3O3/c1-11(2)24-16(22)14-9-12(5-6-15(14)18)19-17(23)21-8-7-13(10-21)20(3)4/h5-6,9,11,13H,7-8,10H2,1-4H3,(H,19,23)
• InChIKey: PRDCBOGLUPGUSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-chloro-5-{[3-(dimethylamino)pyrrolidine-1-carbonyl]amino}benzoate
• IUPAC Traditional name: isopropyl 2-chloro-5-[3-(dimethylamino)pyrrolidine-1-carbonylamino]benzoate
• Synonyms: isopropyl 2-chloro-5-({[3-(dimethylamino)pyrrolidin-1-yl]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.037839
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42274308
• LogD (pH = 7.4): 1.2481272
• Log P: 2.6725137
• Molar Refractivity: 95.9743 cm^3
• Polarizability: 36.372395 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -3.79
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5