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

• ChemBase ID: 182965
• Molecular Formular: C22H24N2O6
• Molecular Mass: 412.43576
• Monoisotopic Mass: 412.1634365
• SMILES: [C@]12(C(=C(OC3=C1C(=O)CC(C3)(C)C)N)C(=O)OCCOC)C(=O)Nc1c2cccc1
• Canonical SMILES: COCCOC(=O)C1=C(N)OC2=C([C@]31C(=O)Nc1c3cccc1)C(=O)CC(C2)(C)C
• InChI: InChI=1S/C22H24N2O6/c1-21(2)10-14(25)16-15(11-21)30-18(23)17(19(26)29-9-8-28-3)22(16)12-6-4-5-7-13(12)24-20(22)27/h4-7H,8-11,23H2,1-3H3,(H,24,27)/t22-/m1/s1
• InChIKey: YQLBSIKYCRLZHT-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238875
• PubChem CID: 7075843

CALCULATED PROPERTIES

• Acid pKa: 12.777173
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5188984
• LogD (pH = 7.4): 1.5195377
• Log P: 1.5195476
• Molar Refractivity: 120.2845 cm^3
• Polarizability: 41.73625 Å^3
• Polar Surface Area: 116.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds