methyl (2S,4R)-1-methyl-4-(9-oxo-9,10-dihydroacridine-4-amido)pyrrolidine-2-carboxylate

• ChemBase ID: 541166
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c12[nH]c3c(c(=O)c2cccc1C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC)cccc3
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cccc2c1[nH]c1ccccc1c2=O
• InChI: InChI=1S/C21H21N3O4/c1-24-11-12(10-17(24)21(27)28-2)22-20(26)15-8-5-7-14-18(15)23-16-9-4-3-6-13(16)19(14)25/h3-9,12,17H,10-11H2,1-2H3,(H,22,26)(H,23,25)/t12-,17+/m1/s1
• InChIKey: NHZXEGGNRCFFAK-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-methyl-4-(9-oxo-9,10-dihydroacridine-4-amido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-methyl-4-(9-oxo-10H-acridine-4-amido)pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-1-methyl-4-{[(9-oxo-9,10-dihydroacridin-4-yl)carbonyl]amino}pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.413417
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9485497
• LogD (pH = 7.4): 3.0744095
• Log P: 3.076275
• Molar Refractivity: 104.2215 cm^3
• Polarizability: 39.686157 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.11
• LOG S: -2.92
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 4