methyl 2-chloro-4-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}carbamoyl)amino]benzoate

• ChemBase ID: 650798
• Molecular Formular: C14H17ClFN3O3
• Molecular Mass: 329.7544832
• Monoisotopic Mass: 329.09424732
• SMILES: c1(c(cc(NC(=O)NC[C@H]2NC[C@H](C2)F)cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)NC(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C14H17ClFN3O3/c1-22-13(20)11-3-2-9(5-12(11)15)19-14(21)18-7-10-4-8(16)6-17-10/h2-3,5,8,10,17H,4,6-7H2,1H3,(H2,18,19,21)/t8-,10-/m0/s1
• InChIKey: XEMZRGLKPAXYNR-WPRPVWTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-4-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}carbamoyl)amino]benzoate
• IUPAC Traditional name: methyl 2-chloro-4-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}carbamoyl)amino]benzoate
• Synonyms: methyl 2-chloro-4-{[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}amino)carbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.613888
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4494921
• LogD (pH = 7.4): 0.07107678
• Log P: 1.5531636
• Molar Refractivity: 80.8859 cm^3
• Polarizability: 30.668634 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.15
• LOG S: -3.44
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5