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

• ChemBase ID: 181443
• Molecular Formular: C24H19BrN2O5
• Molecular Mass: 495.32206
• Monoisotopic Mass: 494.04773372
• SMILES: [C@@]12(C(=C(OC3=C1C(=O)CCC3)N)C(=O)OCc1ccccc1)C(=O)Nc1c2cc(cc1)Br
• Canonical SMILES: Brc1ccc2c(c1)[C@@]1(C(=O)N2)C(=C(N)OC2=C1C(=O)CCC2)C(=O)OCc1ccccc1
• InChI: InChI=1S/C24H19BrN2O5/c25-14-9-10-16-15(11-14)24(23(30)27-16)19-17(28)7-4-8-18(19)32-21(26)20(24)22(29)31-12-13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8,12,26H2,(H,27,30)/t24-/m0/s1
• InChIKey: YGICAIXHVGTVMW-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237353
• PubChem CID: 16395206

CALCULATED PROPERTIES

• Acid pKa: 12.731516
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.472034
• LogD (pH = 7.4): 3.4726725
• Log P: 3.4726827
• Molar Refractivity: 132.4527 cm^3
• Polarizability: 46.035862 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds