(1'R,2R,2'R)-1'-acetyl-2'-(3-methoxyphenyl)-1,3-dioxo-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-9'-yl acetate

• ChemBase ID: 202283
• Molecular Formular: C31H25NO6
• Molecular Mass: 507.5333
• Monoisotopic Mass: 507.16818753
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2cc(OC)ccc2)C(=O)C)c2c(OC(=O)C)cccc2C=C3)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=Cc1c2c(ccc1)OC(=O)C
• InChI: InChI=1S/C31H25NO6/c1-17(33)27-26(20-9-6-10-21(16-20)37-3)31(29(35)22-11-4-5-12-23(22)30(31)36)25-15-14-19-8-7-13-24(38-18(2)34)28(19)32(25)27/h4-16,25-27H,1-3H3/t25?,26-,27-/m0/s1
• InChIKey: LZWPPLXYTQMXFG-DCYPJBMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2R,2'R)-1'-acetyl-2'-(3-methoxyphenyl)-1,3-dioxo-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-9'-yl acetate
• IUPAC Traditional name: (1'R,2R,2'R)-1'-acetyl-2'-(3-methoxyphenyl)-1,3-dioxo-2',3'a-dihydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-9'-yl acetate

Database IDs

• PubChem SID: 164258193
• PubChem CID: 16400067

CALCULATED PROPERTIES

• Acid pKa: 18.495167
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.53752
• LogD (pH = 7.4): 4.53752
• Log P: 4.53752
• Molar Refractivity: 141.9945 cm^3
• Polarizability: 53.84088 Å^3
• Polar Surface Area: 89.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds