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

• ChemBase ID: 181757
• Molecular Formular: C26H26N2O6
• Molecular Mass: 462.49444
• Monoisotopic Mass: 462.17908656
• SMILES: [C@@]12(C(=C(OC(=C1C(=O)OCC)CCC)N)C(=O)OCc1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)C1=C(CCC)OC(=C([C@]21C(=O)Nc1c2cccc1)C(=O)OCc1ccccc1)N
• InChI: InChI=1S/C26H26N2O6/c1-3-10-19-20(23(29)32-4-2)26(17-13-8-9-14-18(17)28-25(26)31)21(22(27)34-19)24(30)33-15-16-11-6-5-7-12-16/h5-9,11-14H,3-4,10,15,27H2,1-2H3,(H,28,31)/t26-/m0/s1
• InChIKey: VKBXUTSKUMEGES-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237667
• PubChem CID: 1215672

CALCULATED PROPERTIES

• Polar Surface Area: 116.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 12.773266
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7616553
• LogD (pH = 7.4): 3.7626526
• Log P: 3.7626672
• Molar Refractivity: 137.1738 cm^3
• Polarizability: 48.33109 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds