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

• ChemBase ID: 183825
• Molecular Formular: C24H22N2O7
• Molecular Mass: 450.44068
• Monoisotopic Mass: 450.14270105
• SMILES: [C@@]12(C(=C(OC(=C1C(=O)OC)COC)N)C(=O)OCc1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COCC1=C(C(=O)OC)[C@@]2(C(=C(O1)N)C(=O)OCc1ccccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C24H22N2O7/c1-30-13-17-18(21(27)31-2)24(15-10-6-7-11-16(15)26-23(24)29)19(20(25)33-17)22(28)32-12-14-8-4-3-5-9-14/h3-11H,12-13,25H2,1-2H3,(H,26,29)/t24-/m0/s1
• InChIKey: QBENIHQTLQZUCY-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239735
• PubChem CID: 16395805

CALCULATED PROPERTIES

• Acid pKa: 12.773202
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.034075
• LogD (pH = 7.4): 2.0349715
• Log P: 2.0349848
• Molar Refractivity: 129.5951 cm^3
• Polarizability: 45.37913 Å^3
• Polar Surface Area: 126.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds