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

• ChemBase ID: 203857
• Molecular Formular: C30H25NO4
• Molecular Mass: 463.5238
• Monoisotopic Mass: 463.17835829
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2ccc(cc2)OC)C(=O)C)c2c(C=C3)ccc(c2)C)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: COc1ccc(cc1)[C@H]1[C@H](C(=O)C)N2C([C@@]31C(=O)c1c(C3=O)cccc1)C=Cc1c2cc(C)cc1
• InChI: InChI=1S/C30H25NO4/c1-17-8-9-19-12-15-25-30(28(33)22-6-4-5-7-23(22)29(30)34)26(20-10-13-21(35-3)14-11-20)27(18(2)32)31(25)24(19)16-17/h4-16,25-27H,1-3H3/t25?,26-,27-/m0/s1
• InChIKey: FDBPAFBKDCUWBH-DCYPJBMNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259767
• PubChem CID: 16400972

CALCULATED PROPERTIES

• Acid pKa: 18.434765
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.4436803
• LogD (pH = 7.4): 5.4436803
• Log P: 5.4436803
• Molar Refractivity: 135.9033 cm^3
• Polarizability: 51.174324 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds