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

• ChemBase ID: 182715
• Molecular Formular: C29H24N2O6
• Molecular Mass: 496.51066
• Monoisotopic Mass: 496.1634365
• SMILES: [C@]12(C(=C(OC(=C1C(=O)OCc1ccccc1)N)c1ccccc1)C(=O)OCC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)C1=C(OC(=C([C@]21C(=O)Nc1c2cccc1)C(=O)OCc1ccccc1)N)c1ccccc1
• InChI: InChI=1S/C29H24N2O6/c1-2-35-26(32)22-24(19-13-7-4-8-14-19)37-25(30)23(27(33)36-17-18-11-5-3-6-12-18)29(22)20-15-9-10-16-21(20)31-28(29)34/h3-16H,2,17,30H2,1H3,(H,31,34)/t29-/m0/s1
• InChIKey: VMRZXFYXQLXKSL-LJAQVGFWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238625
• PubChem CID: 16395517

CALCULATED PROPERTIES

• Acid pKa: 12.772734
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.1623797
• LogD (pH = 7.4): 4.1632285
• Log P: 4.1632414
• Molar Refractivity: 147.9128 cm^3
• Polarizability: 52.44877 Å^3
• Polar Surface Area: 116.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds