5'-methyl 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: 180623
• Molecular Formular: C19H18N2O6
• Molecular Mass: 370.35602
• Monoisotopic Mass: 370.11648631
• SMILES: [C@@]12(C(=C(OC(=C1C(=O)OCC=C)C)N)C(=O)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: C=CCOC(=O)C1=C(C)OC(=C([C@]21C(=O)Nc1c2cccc1)C(=O)OC)N
• InChI: InChI=1S/C19H18N2O6/c1-4-9-26-17(23)13-10(2)27-15(20)14(16(22)25-3)19(13)11-7-5-6-8-12(11)21-18(19)24/h4-8H,1,9,20H2,2-3H3,(H,21,24)/t19-/m0/s1
• InChIKey: LTWQYCUAVMWEAP-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5'-methyl 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'-methyl 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: 164236533
• PubChem CID: 2256246

CALCULATED PROPERTIES

• Acid pKa: 12.773273
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4445143
• LogD (pH = 7.4): 1.4455302
• Log P: 1.445545
• Molar Refractivity: 107.8503 cm^3
• Polarizability: 36.7097 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