ethyl (4S)-2-amino-7,7-dimethyl-2',5-dioxo-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-3-carboxylate

• ChemBase ID: 181268
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: [C@@]12(C(=C(OC3=C1C(=O)CC(C3)(C)C)N)C(=O)OCC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)C1=C(N)OC2=C([C@@]31C(=O)Nc1c3cccc1)C(=O)CC(C2)(C)C
• InChI: InChI=1S/C21H22N2O5/c1-4-27-18(25)16-17(22)28-14-10-20(2,3)9-13(24)15(14)21(16)11-7-5-6-8-12(11)23-19(21)26/h5-8H,4,9-10,22H2,1-3H3,(H,23,26)/t21-/m0/s1
• InChIKey: HTPACFUSOPMHTM-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (4S)-2-amino-7,7-dimethyl-2',5-dioxo-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-3-carboxylate
• IUPAC Traditional name: ethyl (4S)-2-amino-7,7-dimethyl-2',5-dioxo-6,8-dihydro-1'H-spiro[chromene-4,3'-indole]-3-carboxylate

Database IDs

• PubChem SID: 164237178
• PubChem CID: 7074897

CALCULATED PROPERTIES

• Acid pKa: 12.777173
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9226811
• LogD (pH = 7.4): 1.9233211
• Log P: 1.923331
• Molar Refractivity: 113.9896 cm^3
• Polarizability: 39.17946 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds