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

• ChemBase ID: 183576
• Molecular Formular: C19H20N2O6
• Molecular Mass: 372.3719
• Monoisotopic Mass: 372.13213637
• SMILES: [C@]12(C(=C(OC(=C1C(=O)OCC)C)N)C(=O)OCC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)C1=C(C)OC(=C([C@@]21C(=O)Nc1c2cccc1)C(=O)OCC)N
• InChI: InChI=1S/C19H20N2O6/c1-4-25-16(22)13-10(3)27-15(20)14(17(23)26-5-2)19(13)11-8-6-7-9-12(11)21-18(19)24/h6-9H,4-5,20H2,1-3H3,(H,21,24)/t19-/m1/s1
• InChIKey: CTELBAYGABVRDK-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239486
• PubChem CID: 1115113

CALCULATED PROPERTIES

• Acid pKa: 12.773273
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4268829
• LogD (pH = 7.4): 1.4278963
• Log P: 1.427911
• Molar Refractivity: 108.1848 cm^3
• Polarizability: 36.957767 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