benzyl (3R)-3'-acetyl-6'-amino-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-5'-carboxylate

• ChemBase ID: 181321
• Molecular Formular: C23H20N2O5
• Molecular Mass: 404.4153
• Monoisotopic Mass: 404.13722175
• SMILES: [C@]12(C(=C(OC(=C1C(=O)C)C)N)C(=O)OCc1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C(C1=C(N)OC(=C([C@]21C(=O)Nc1c2cccc1)C(=O)C)C)OCc1ccccc1
• InChI: InChI=1S/C23H20N2O5/c1-13(26)18-14(2)30-20(24)19(21(27)29-12-15-8-4-3-5-9-15)23(18)16-10-6-7-11-17(16)25-22(23)28/h3-11H,12,24H2,1-2H3,(H,25,28)/t23-/m1/s1
• InChIKey: OMNYSBVSKZLENY-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (3R)-3'-acetyl-6'-amino-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-5'-carboxylate
• IUPAC Traditional name: benzyl (3R)-3'-acetyl-6'-amino-2'-methyl-2-oxo-1H-spiro[indole-3,4'-pyran]-5'-carboxylate

Database IDs

• PubChem SID: 164237231
• PubChem CID: 1035785

CALCULATED PROPERTIES

• Acid pKa: 12.777188
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3885093
• LogD (pH = 7.4): 2.3891563
• Log P: 2.3891664
• Molar Refractivity: 122.0822 cm^3
• Polarizability: 42.108315 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds