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

• ChemBase ID: 182884
• Molecular Formular: C19H18N2O5
• Molecular Mass: 354.35662
• Monoisotopic Mass: 354.12157169
• SMILES: [C@]12(C(=C(OC3=C1C(=O)CCC3)N)C(=O)OCC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)C1=C(N)OC2=C([C@]31C(=O)Nc1c3cccc1)C(=O)CCC2
• InChI: InChI=1S/C19H18N2O5/c1-2-25-17(23)15-16(20)26-13-9-5-8-12(22)14(13)19(15)10-6-3-4-7-11(10)21-18(19)24/h3-4,6-7H,2,5,8-9,20H2,1H3,(H,21,24)/t19-/m1/s1
• InChIKey: COEZGGSAVVOELU-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238794
• PubChem CID: 7075797

CALCULATED PROPERTIES

• Acid pKa: 12.777173
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3356138
• LogD (pH = 7.4): 1.336255
• Log P: 1.3362648
• Molar Refractivity: 104.9659 cm^3
• Polarizability: 35.51331 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