(2S,4R)-N-[(2,5-dimethoxyphenyl)methyl]-4-(3-fluorobenzamido)pyrrolidine-2-carboxamide

• ChemBase ID: 664917
• Molecular Formular: C21H24FN3O4
• Molecular Mass: 401.4313632
• Monoisotopic Mass: 401.17508448
• SMILES: C(=O)(N[C@@H]1C[C@H](NC1)C(=O)NCc1c(ccc(c1)OC)OC)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(c(c1)CNC(=O)[C@H]1NC[C@@H](C1)NC(=O)c1cccc(c1)F)OC
• InChI: InChI=1S/C21H24FN3O4/c1-28-17-6-7-19(29-2)14(9-17)11-24-21(27)18-10-16(12-23-18)25-20(26)13-4-3-5-15(22)8-13/h3-9,16,18,23H,10-12H2,1-2H3,(H,24,27)(H,25,26)/t16-,18+/m1/s1
• InChIKey: RCAQWOPYQDVGFE-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-[(2,5-dimethoxyphenyl)methyl]-4-(3-fluorobenzamido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-[(2,5-dimethoxyphenyl)methyl]-4-(3-fluorobenzamido)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-N-(2,5-dimethoxybenzyl)-4-[(3-fluorobenzoyl)amino]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.991369
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7391084
• LogD (pH = 7.4): -0.25400603
• Log P: 1.2898662
• Molar Refractivity: 105.6283 cm^3
• Polarizability: 40.552723 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.0
• LOG S: -3.84
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 7