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

• ChemBase ID: 182104
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: [C@]12(C(=C(OC3=C1C(=O)CC(C3)(C)C)N)C(=O)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COC(=O)C1=C(N)OC2=C([C@]31C(=O)Nc1c3cccc1)C(=O)CC(C2)(C)C
• InChI: InChI=1S/C20H20N2O5/c1-19(2)8-12(23)14-13(9-19)27-16(21)15(17(24)26-3)20(14)10-6-4-5-7-11(10)22-18(20)25/h4-7H,8-9,21H2,1-3H3,(H,22,25)/t20-/m1/s1
• InChIKey: SKKOMOCFAXAMJY-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (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: methyl (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: 164238014
• PubChem CID: 7075330

CALCULATED PROPERTIES

• Acid pKa: 12.777173
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5658716
• LogD (pH = 7.4): 1.5665132
• Log P: 1.5665231
• Molar Refractivity: 109.241 cm^3
• Polarizability: 37.345806 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds