(1'R,2S,2'R)-1'-benzoyl-2'-(2,5-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: 202603
• Molecular Formular: C36H29NO5
• Molecular Mass: 555.61916
• Monoisotopic Mass: 555.20457303
• SMILES: [C@@]12(C3N([C@H]([C@@H]1c1c(ccc(c1)OC)OC)C(=O)c1ccccc1)c1c(C=C3)ccc(c1)C)C(=O)c1c(C2=O)cccc1
• Canonical SMILES: COc1ccc(c(c1)[C@H]1[C@H](C(=O)c2ccccc2)N2C([C@@]31C(=O)c1c(C3=O)cccc1)C=Cc1c2cc(C)cc1)OC
• InChI: InChI=1S/C36H29NO5/c1-21-13-14-22-15-18-30-36(34(39)25-11-7-8-12-26(25)35(36)40)31(27-20-24(41-2)16-17-29(27)42-3)32(37(30)28(22)19-21)33(38)23-9-5-4-6-10-23/h4-20,30-32H,1-3H3/t30?,31-,32+/m0/s1
• InChIKey: IPEGLIQXORRPHH-XXWVNBFBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2S,2'R)-1'-benzoyl-2'-(2,5-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,2S,2'R)-1'-benzoyl-2'-(2,5-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: 164258513
• PubChem CID: 16400251

CALCULATED PROPERTIES

• Acid pKa: 13.846981
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.710623
• LogD (pH = 7.4): 6.7106223
• Log P: 6.710623
• Molar Refractivity: 162.6325 cm^3
• Polarizability: 61.425037 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds