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

• ChemBase ID: 199732
• Molecular Formular: C29H23NO4
• Molecular Mass: 449.49722
• Monoisotopic Mass: 449.16270822
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2cc(OC)ccc2)C(=O)C)c2c(C=C3)cccc2)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: COc1cccc(c1)[C@H]1[C@H](C(=O)C)N2C([C@@]31C(=O)c1c(C3=O)cccc1)C=Cc1c2cccc1
• InChI: InChI=1S/C29H23NO4/c1-17(31)26-25(19-9-7-10-20(16-19)34-2)29(27(32)21-11-4-5-12-22(21)28(29)33)24-15-14-18-8-3-6-13-23(18)30(24)26/h3-16,24-26H,1-2H3/t24?,25-,26-/m0/s1
• InChIKey: COPJNOMWULXACR-WIXBZOCESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255642
• PubChem CID: 16399468

CALCULATED PROPERTIES

• Acid pKa: 18.382042
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.930259
• LogD (pH = 7.4): 4.930259
• Log P: 4.930259
• Molar Refractivity: 130.8621 cm^3
• Polarizability: 49.40963 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds