(1'R,2S,2'S,7'aS)-2'-(4-methoxybenzoyl)-1,1'',2'',3,5',6',7',7'a-octahydro-2'H-dispiro[indene-2,3'-pyrrolizine-1',3''-indole]-1,2'',3-trione

• ChemBase ID: 194616
• Molecular Formular: C30H24N2O5
• Molecular Mass: 492.52196
• Monoisotopic Mass: 492.16852188
• SMILES: [C@@]12(N3[C@H]([C@]4([C@@H]1C(=O)c1ccc(cc1)OC)C(=O)Nc1c4cccc1)CCC3)C(=O)c1c(C2=O)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)[C@@H]1[C@@]2(C(=O)c3c(C2=O)cccc3)N2[C@H]([C@]31C(=O)Nc1c3cccc1)CCC2
• InChI: InChI=1S/C30H24N2O5/c1-37-18-14-12-17(13-15-18)24(33)25-29(21-9-4-5-10-22(21)31-28(29)36)23-11-6-16-32(23)30(25)26(34)19-7-2-3-8-20(19)27(30)35/h2-5,7-10,12-15,23,25H,6,11,16H2,1H3,(H,31,36)/t23-,25-,29+/m0/s1
• InChIKey: JQYCMTTZYLBTFV-PEGYQXGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2S,2'S,7'aS)-2'-(4-methoxybenzoyl)-1,1'',2'',3,5',6',7',7'a-octahydro-2'H-dispiro[indene-2,3'-pyrrolizine-1',3''-indole]-1,2'',3-trione
• IUPAC Traditional name: (1'R,2S,2'S,7'aS)-2'-(4-methoxybenzoyl)-5',6',7',7'a-tetrahydro-1''H,2'H-dispiro[indene-2,3'-pyrrolizine-1',3''-indole]-1,2'',3-trione

Database IDs

• PubChem SID: 164250526
• PubChem CID: 16398349

CALCULATED PROPERTIES

• Acid pKa: 7.6052146
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3217027
• LogD (pH = 7.4): 3.3718934
• Log P: 3.649769
• Molar Refractivity: 137.6133 cm^3
• Polarizability: 52.254005 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds