5'-(2-methoxyethyl) 3'-prop-2-en-1-yl (3S)-6'-amino-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate

• ChemBase ID: 183001
• Molecular Formular: C21H22N2O7
• Molecular Mass: 414.40858
• Monoisotopic Mass: 414.14270105
• SMILES: [C@@]12(C(=C(OC(=C1C(=O)OCC=C)C)N)C(=O)OCCOC)C(=O)Nc1c2cccc1
• Canonical SMILES: COCCOC(=O)C1=C(N)OC(=C([C@@]21C(=O)Nc1c2cccc1)C(=O)OCC=C)C
• InChI: InChI=1S/C21H22N2O7/c1-4-9-28-18(24)15-12(2)30-17(22)16(19(25)29-11-10-27-3)21(15)13-7-5-6-8-14(13)23-20(21)26/h4-8H,1,9-11,22H2,2-3H3,(H,23,26)/t21-/m0/s1
• InChIKey: JHRUAMYIJYEZOL-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5'-(2-methoxyethyl) 3'-prop-2-en-1-yl (3S)-6'-amino-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
• IUPAC Traditional name: 5'-(2-methoxyethyl) 3'-prop-2-en-1-yl (3S)-6'-amino-2'-methyl-2-oxo-1H-spiro[indole-3,4'-pyran]-3',5'-dicarboxylate

Database IDs

• PubChem SID: 164238911
• PubChem CID: 1717795

CALCULATED PROPERTIES

• Acid pKa: 12.773273
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3975425
• LogD (pH = 7.4): 1.3985547
• Log P: 1.3985693
• Molar Refractivity: 118.8938 cm^3
• Polarizability: 41.101597 Å^3
• Polar Surface Area: 126.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds