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

• ChemBase ID: 181716
• Molecular Formular: C20H22N2O6
• Molecular Mass: 386.39848
• Monoisotopic Mass: 386.14778643
• SMILES: [C@@]12(C(=C(OC(=C1C(=O)OCC)CCC)N)C(=O)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)C1=C(CCC)OC(=C([C@]21C(=O)Nc1c2cccc1)C(=O)OC)N
• InChI: InChI=1S/C20H22N2O6/c1-4-8-13-14(18(24)27-5-2)20(15(16(21)28-13)17(23)26-3)11-9-6-7-10-12(11)22-19(20)25/h6-7,9-10H,4-5,8,21H2,1-3H3,(H,22,25)/t20-/m0/s1
• InChIKey: PVLNDSRCHYMNSH-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237626
• PubChem CID: 1115068

CALCULATED PROPERTIES

• Acid pKa: 12.773266
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0371761
• LogD (pH = 7.4): 2.0381796
• Log P: 2.0381942
• Molar Refractivity: 112.5612 cm^3
• Polarizability: 38.788357 Å^3
• Polar Surface Area: 116.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds