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

• ChemBase ID: 193261
• Molecular Formular: C35H27NO5
• Molecular Mass: 541.59258
• Monoisotopic Mass: 541.18892297
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2cc(c(cc2)OC)OC)C(=O)c2ccccc2)c2c(C=C3)cccc2)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: COc1cc(ccc1OC)[C@H]1[C@H](C(=O)c2ccccc2)N2C([C@@]31C(=O)c1c(C3=O)cccc1)C=Cc1c2cccc1
• InChI: InChI=1S/C35H27NO5/c1-40-27-18-16-23(20-28(27)41-2)30-31(32(37)22-11-4-3-5-12-22)36-26-15-9-6-10-21(26)17-19-29(36)35(30)33(38)24-13-7-8-14-25(24)34(35)39/h3-20,29-31H,1-2H3/t29?,30-,31+/m0/s1
• InChIKey: DPNATJNYDNJTBA-CJZYSFCQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249171
• PubChem CID: 16398044

CALCULATED PROPERTIES

• Acid pKa: 14.409489
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.1972013
• LogD (pH = 7.4): 6.1972013
• Log P: 6.1972013
• Molar Refractivity: 157.5913 cm^3
• Polarizability: 59.66247 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