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

• ChemBase ID: 181108
• Molecular Formular: C23H20N2O6
• Molecular Mass: 420.4147
• Monoisotopic Mass: 420.13213637
• SMILES: [C@@]12(C(=C(OC(=C1C(=O)OCc1ccccc1)C)N)C(=O)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COC(=O)C1=C(N)OC(=C([C@@]21C(=O)Nc1c2cccc1)C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C23H20N2O6/c1-13-17(21(27)30-12-14-8-4-3-5-9-14)23(18(19(24)31-13)20(26)29-2)15-10-6-7-11-16(15)25-22(23)28/h3-11H,12,24H2,1-2H3,(H,25,28)/t23-/m0/s1
• InChIKey: SRGFSEUHBIYBLB-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237018
• PubChem CID: 1035491

CALCULATED PROPERTIES

• Acid pKa: 12.773273
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4377375
• LogD (pH = 7.4): 2.4387534
• Log P: 2.4387681
• Molar Refractivity: 123.3002 cm^3
• Polarizability: 42.823395 Å^3
• Polar Surface Area: 116.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds