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

• ChemBase ID: 183479
• Molecular Formular: C22H23BrN2O6
• Molecular Mass: 491.33182
• Monoisotopic Mass: 490.07394847
• SMILES: [C@@]12(C(=C(OC3=C1C(=O)CC(C3)(C)C)N)C(=O)OCCOC)C(=O)Nc1c2cc(cc1)Br
• Canonical SMILES: COCCOC(=O)C1=C(N)OC2=C([C@@]31C(=O)Nc1c3cc(Br)cc1)C(=O)CC(C2)(C)C
• InChI: InChI=1S/C22H23BrN2O6/c1-21(2)9-14(26)16-15(10-21)31-18(24)17(19(27)30-7-6-29-3)22(16)12-8-11(23)4-5-13(12)25-20(22)28/h4-5,8H,6-7,9-10,24H2,1-3H3,(H,25,28)/t22-/m0/s1
• InChIKey: OSOUIBNSKWDOAI-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239389
• PubChem CID: 7909649

CALCULATED PROPERTIES

• Acid pKa: 12.731516
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.287651
• LogD (pH = 7.4): 2.28829
• Log P: 2.2883003
• Molar Refractivity: 127.9073 cm^3
• Polarizability: 44.607143 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