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

• ChemBase ID: 202446
• Molecular Formular: C32H23NO4
• Molecular Mass: 485.52932
• Monoisotopic Mass: 485.16270822
• SMILES: [C@@]12(C3N([C@H]([C@@H]1c1occc1)C(=O)c1ccccc1)c1c(C=C3)ccc(c1)C)C(=O)c1c(C2=O)cccc1
• Canonical SMILES: Cc1ccc2c(c1)N1[C@@H](C(=O)c3ccccc3)[C@@H]([C@@]3(C1C=C2)C(=O)c1c(C3=O)cccc1)c1ccco1
• InChI: InChI=1S/C32H23NO4/c1-19-13-14-20-15-16-26-32(30(35)22-10-5-6-11-23(22)31(32)36)27(25-12-7-17-37-25)28(33(26)24(20)18-19)29(34)21-8-3-2-4-9-21/h2-18,26-28H,1H3/t26?,27-,28+/m0/s1
• InChIKey: UFSZZGRXTSJSBX-GUQXXGRISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258356
• PubChem CID: 16400160

CALCULATED PROPERTIES

• Acid pKa: 12.8793
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.971861
• LogD (pH = 7.4): 5.9718595
• Log P: 5.971861
• Molar Refractivity: 142.1522 cm^3
• Polarizability: 53.252487 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds