2-methoxyethyl (3R)-3'-acetyl-6'-amino-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-5'-carboxylate

• ChemBase ID: 183206
• Molecular Formular: C19H20N2O6
• Molecular Mass: 372.3719
• Monoisotopic Mass: 372.13213637
• SMILES: [C@]12(C(=C(OC(=C1C(=O)C)C)N)C(=O)OCCOC)C(=O)Nc1c2cccc1
• Canonical SMILES: COCCOC(=O)C1=C(N)OC(=C([C@]21C(=O)Nc1c2cccc1)C(=O)C)C
• InChI: InChI=1S/C19H20N2O6/c1-10(22)14-11(2)27-16(20)15(17(23)26-9-8-25-3)19(14)12-6-4-5-7-13(12)21-18(19)24/h4-7H,8-9,20H2,1-3H3,(H,21,24)/t19-/m1/s1
• InChIKey: NIQRGRSLXBVUJK-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl (3R)-3'-acetyl-6'-amino-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-5'-carboxylate
• IUPAC Traditional name: 2-methoxyethyl (3R)-3'-acetyl-6'-amino-2'-methyl-2-oxo-1H-spiro[indole-3,4'-pyran]-5'-carboxylate

Database IDs

• PubChem SID: 164239116
• PubChem CID: 2256562

CALCULATED PROPERTIES

• Acid pKa: 12.777188
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6170593
• LogD (pH = 7.4): 0.61770767
• Log P: 0.6177177
• Molar Refractivity: 108.5131 cm^3
• Polarizability: 36.95778 Å^3
• Polar Surface Area: 116.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds