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

• ChemBase ID: 180851
• Molecular Formular: C24H22N2O6
• Molecular Mass: 434.44128
• Monoisotopic Mass: 434.14778643
• SMILES: [C@@]12(C(=C(OC(=C1C(=O)OCC)N)c1ccccc1)C(=O)OCC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)C1=C(OC(=C([C@@]21C(=O)Nc1c2cccc1)C(=O)OCC)N)c1ccccc1
• InChI: InChI=1S/C24H22N2O6/c1-3-30-21(27)17-19(14-10-6-5-7-11-14)32-20(25)18(22(28)31-4-2)24(17)15-12-8-9-13-16(15)26-23(24)29/h5-13H,3-4,25H2,1-2H3,(H,26,29)/t24-/m1/s1
• InChIKey: DXLLVZFXTGLYEM-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236761
• PubChem CID: 1238354

CALCULATED PROPERTIES

• Acid pKa: 12.772734
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7947118
• LogD (pH = 7.4): 2.7955635
• Log P: 2.795576
• Molar Refractivity: 128.0488 cm^3
• Polarizability: 44.72321 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