(1'R,2R,2'R)-1'-acetyl-2'-(pyridin-3-yl)-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione

• ChemBase ID: 198714
• Molecular Formular: C27H20N2O3
• Molecular Mass: 420.4593
• Monoisotopic Mass: 420.14739251
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2cnccc2)C(=O)C)c2c(C=C3)cccc2)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: CC(=O)[C@@H]1N2c3ccccc3C=CC2[C@@]2([C@H]1c1cccnc1)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C27H20N2O3/c1-16(30)24-23(18-8-6-14-28-15-18)27(25(31)19-9-3-4-10-20(19)26(27)32)22-13-12-17-7-2-5-11-21(17)29(22)24/h2-15,22-24H,1H3/t22?,23-,24-/m0/s1
• InChIKey: HXOUATPSUHLRGG-VYCPFJESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2R,2'R)-1'-acetyl-2'-(pyridin-3-yl)-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione
• IUPAC Traditional name: (1'R,2R,2'R)-1'-acetyl-2'-(pyridin-3-yl)-2',3'a-dihydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione

Database IDs

• PubChem SID: 164254624
• PubChem CID: 16399235

CALCULATED PROPERTIES

• Acid pKa: 17.963827
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.786755
• LogD (pH = 7.4): 3.8690717
• Log P: 3.8702579
• Molar Refractivity: 122.242 cm^3
• Polarizability: 45.99242 Å^3
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds