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

• ChemBase ID: 202231
• Molecular Formular: C34H25NO3
• Molecular Mass: 495.5672
• Monoisotopic Mass: 495.18344367
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2ccccc2)C(=O)c2ccccc2)c2c(C=C3)ccc(c2)C)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: Cc1ccc2c(c1)N1[C@@H](C(=O)c3ccccc3)[C@@H]([C@@]3(C1C=C2)C(=O)c1c(C3=O)cccc1)c1ccccc1
• InChI: InChI=1S/C34H25NO3/c1-21-16-17-22-18-19-28-34(32(37)25-14-8-9-15-26(25)33(34)38)29(23-10-4-2-5-11-23)30(35(28)27(22)20-21)31(36)24-12-6-3-7-13-24/h2-20,28-30H,1H3/t28?,29-,30+/m0/s1
• InChIKey: HVPZVBCCFCMKRP-YHCMTOLSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258141
• PubChem CID: 16400034

CALCULATED PROPERTIES

• Acid pKa: 14.382827
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.025965
• LogD (pH = 7.4): 7.025965
• Log P: 7.025965
• Molar Refractivity: 149.7061 cm^3
• Polarizability: 56.419174 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds