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

• ChemBase ID: 199462
• Molecular Formular: C30H25NO5
• Molecular Mass: 479.5232
• Monoisotopic Mass: 479.17327291
• SMILES: [C@]12(C3N([C@H]([C@@H]2c2c(cc(cc2)OC)OC)C(=O)C)c2c(C=C3)cccc2)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: COc1ccc(c(c1)OC)[C@H]1[C@H](C(=O)C)N2C([C@@]31C(=O)c1c(C3=O)cccc1)C=Cc1c2cccc1
• InChI: InChI=1S/C30H25NO5/c1-17(32)27-26(22-14-13-19(35-2)16-24(22)36-3)30(28(33)20-9-5-6-10-21(20)29(30)34)25-15-12-18-8-4-7-11-23(18)31(25)27/h4-16,25-27H,1-3H3/t25?,26-,27-/m0/s1
• InChIKey: SJCPTYCZFADVBB-DCYPJBMNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255372
• PubChem CID: 16399406

CALCULATED PROPERTIES

• Acid pKa: 18.333836
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.772588
• LogD (pH = 7.4): 4.772588
• Log P: 4.772588
• Molar Refractivity: 137.3253 cm^3
• Polarizability: 51.925343 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds