(1'S,2'S,3R,3'aR)-1',2'-dibenzoyl-8'-methyl-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 202490
• Molecular Formular: C34H26N2O3
• Molecular Mass: 510.58184
• Monoisotopic Mass: 510.1943427
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3cc(cc1)C)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1ccc2c(c1)N1[C@H](C(=O)c3ccccc3)[C@H]([C@@]3([C@H]1C=C2)C(=O)Nc1c3cccc1)C(=O)c1ccccc1
• InChI: InChI=1S/C34H26N2O3/c1-21-16-17-22-18-19-28-34(25-14-8-9-15-26(25)35-33(34)39)29(31(37)23-10-4-2-5-11-23)30(36(28)27(22)20-21)32(38)24-12-6-3-7-13-24/h2-20,28-30H,1H3,(H,35,39)/t28-,29+,30+,34-/m1/s1
• InChIKey: AJLKAUFNRKIERW-WFPUBZAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-1',2'-dibenzoyl-8'-methyl-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one
• IUPAC Traditional name: (1'S,2'S,3R,3'aR)-1',2'-dibenzoyl-8'-methyl-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164258400
• PubChem CID: 16400189

CALCULATED PROPERTIES

• Acid pKa: 9.61248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.5279813
• LogD (pH = 7.4): 6.525381
• Log P: 6.5280147
• Molar Refractivity: 154.0634 cm^3
• Polarizability: 57.54963 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds