(1'R,2R,2'R)-1'-acetyl-2'-(3,4-dimethoxyphenyl)-8'-methyl-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione

• ChemBase ID: 202717
• Molecular Formular: C31H27NO5
• Molecular Mass: 493.54978
• Monoisotopic Mass: 493.18892297
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2cc(c(cc2)OC)OC)C(=O)C)c2c(C=C3)ccc(c2)C)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: COc1cc(ccc1OC)[C@H]1[C@H](C(=O)C)N2C([C@@]31C(=O)c1c(C3=O)cccc1)C=Cc1c2cc(C)cc1
• InChI: InChI=1S/C31H27NO5/c1-17-9-10-19-12-14-26-31(29(34)21-7-5-6-8-22(21)30(31)35)27(28(18(2)33)32(26)23(19)15-17)20-11-13-24(36-3)25(16-20)37-4/h5-16,26-28H,1-4H3/t26?,27-,28-/m0/s1
• InChIKey: LIEWCSKBSYSDPL-UWDVWBIHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2R,2'R)-1'-acetyl-2'-(3,4-dimethoxyphenyl)-8'-methyl-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'-(3,4-dimethoxyphenyl)-8'-methyl-2',3'a-dihydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione

Database IDs

• PubChem SID: 164258627
• PubChem CID: 16400317

CALCULATED PROPERTIES

• Acid pKa: 18.43309
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.2860093
• LogD (pH = 7.4): 5.2860093
• Log P: 5.2860093
• Molar Refractivity: 142.3665 cm^3
• Polarizability: 53.69062 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds