3'-benzyl 5'-propan-2-yl (3S)-2'-amino-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate

• ChemBase ID: 182739
• Molecular Formular: C25H24N2O6
• Molecular Mass: 448.46786
• Monoisotopic Mass: 448.1634365
• SMILES: [C@]12(C(=C(OC(=C1C(=O)OCc1ccccc1)N)C)C(=O)OC(C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(OC(=O)C1=C(C)OC(=C([C@]21C(=O)Nc1c2cccc1)C(=O)OCc1ccccc1)N)C
• InChI: InChI=1S/C25H24N2O6/c1-14(2)32-23(29)19-15(3)33-21(26)20(22(28)31-13-16-9-5-4-6-10-16)25(19)17-11-7-8-12-18(17)27-24(25)30/h4-12,14H,13,26H2,1-3H3,(H,27,30)/t25-/m0/s1
• InChIKey: PKYLHUDYXMUJFB-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3'-benzyl 5'-propan-2-yl (3S)-2'-amino-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
• IUPAC Traditional name: 3'-benzyl 5'-isopropyl (3S)-2'-amino-6'-methyl-2-oxo-1H-spiro[indole-3,4'-pyran]-3',5'-dicarboxylate

Database IDs

• PubChem SID: 164238649
• PubChem CID: 1115074

CALCULATED PROPERTIES

• Acid pKa: 12.7732725
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2111266
• LogD (pH = 7.4): 3.2121365
• Log P: 3.2121513
• Molar Refractivity: 132.4676 cm^3
• Polarizability: 46.494434 Å^3
• Polar Surface Area: 116.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds