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

• ChemBase ID: 180983
• Molecular Formular: C21H24N2O6
• Molecular Mass: 400.42506
• Monoisotopic Mass: 400.1634365
• SMILES: [C@@]12(C(=C(OC(=C1C(=O)OCC)CCC)N)C(=O)OCC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)C1=C(N)OC(=C([C@@]21C(=O)Nc1c2cccc1)C(=O)OCC)CCC
• InChI: InChI=1S/C21H24N2O6/c1-4-9-14-15(18(24)27-5-2)21(16(17(22)29-14)19(25)28-6-3)12-10-7-8-11-13(12)23-20(21)26/h7-8,10-11H,4-6,9,22H2,1-3H3,(H,23,26)/t21-/m0/s1
• InChIKey: YNBZGQRVCINZSP-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236893
• PubChem CID: 1035880

CALCULATED PROPERTIES

• Acid pKa: 12.773266
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3939867
• LogD (pH = 7.4): 2.3949876
• Log P: 2.3950021
• Molar Refractivity: 117.3098 cm^3
• Polarizability: 40.62019 Å^3
• Polar Surface Area: 116.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds