3'-ethyl 5'-(2-methoxyethyl) (3S)-6'-amino-2-oxo-2'-propyl-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate

• ChemBase ID: 183129
• Molecular Formular: C22H26N2O7
• Molecular Mass: 430.45104
• Monoisotopic Mass: 430.17400118
• SMILES: [C@@]12(C(=C(OC(=C1C(=O)OCC)CCC)N)C(=O)OCCOC)C(=O)Nc1c2cccc1
• Canonical SMILES: COCCOC(=O)C1=C(N)OC(=C([C@@]21C(=O)Nc1c2cccc1)C(=O)OCC)CCC
• InChI: InChI=1S/C22H26N2O7/c1-4-8-15-16(19(25)29-5-2)22(13-9-6-7-10-14(13)24-21(22)27)17(18(23)31-15)20(26)30-12-11-28-3/h6-7,9-10H,4-5,8,11-12,23H2,1-3H3,(H,24,27)/t22-/m0/s1
• InChIKey: BRBHFNFUDHOLRG-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239039
• PubChem CID: 1721155

CALCULATED PROPERTIES

• Acid pKa: 12.773266
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9902045
• LogD (pH = 7.4): 1.991204
• Log P: 1.9912186
• Molar Refractivity: 123.6047 cm^3
• Polarizability: 43.1799 Å^3
• Polar Surface Area: 126.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds