propan-2-yl 2-amino-7,7-dimethyl-2',5-dioxo-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-3-carboxylate

• ChemBase ID: 184860
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 396.16852188
• SMILES: C12(C(=C(OC3=C1C(=O)CC(C3)(C)C)N)C(=O)OC(C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(OC(=O)C1=C(N)OC2=C(C31C(=O)Nc1c3cccc1)C(=O)CC(C2)(C)C)C
• InChI: InChI=1S/C22H24N2O5/c1-11(2)28-19(26)17-18(23)29-15-10-21(3,4)9-14(25)16(15)22(17)12-7-5-6-8-13(12)24-20(22)27/h5-8,11H,9-10,23H2,1-4H3,(H,24,27)
• InChIKey: QGYMPLRNOBBIOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240770
• PubChem CID: 2860799

CALCULATED PROPERTIES

• Acid pKa: 12.777173
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3392577
• LogD (pH = 7.4): 2.3398962
• Log P: 2.339906
• Molar Refractivity: 118.4084 cm^3
• Polarizability: 41.01413 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