(2'S,3R,3'S,7'aS)-2'-(3-nitrobenzoyl)-1,1'',2,2'',5',6',7',7'a-octahydro-2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione

• ChemBase ID: 195100
• Molecular Formular: C28H22N4O5
• Molecular Mass: 494.49808
• Monoisotopic Mass: 494.15901982
• SMILES: [C@]12([C@@H]([C@@]3(N4[C@H]1CCC4)C(=O)Nc1c3cccc1)C(=O)c1cc([N+](=O)[O-])ccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)C(=O)[C@@H]1[C@]2(C(=O)Nc3c2cccc3)N2[C@H]([C@]31C(=O)Nc1c3cccc1)CCC2
• InChI: InChI=1S/C28H22N4O5/c33-23(16-7-5-8-17(15-16)32(36)37)24-27(18-9-1-3-11-20(18)29-25(27)34)22-13-6-14-31(22)28(24)19-10-2-4-12-21(19)30-26(28)35/h1-5,7-12,15,22,24H,6,13-14H2,(H,29,34)(H,30,35)/t22-,24-,27+,28+/m0/s1
• InChIKey: CZOFAXAGACQLKX-YRLQWRJRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251010
• PubChem CID: 11862332

CALCULATED PROPERTIES

• Acid pKa: 7.0560136
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5960449
• LogD (pH = 7.4): 2.981579
• Log P: 3.0717082
• Molar Refractivity: 137.4957 cm^3
• Polarizability: 50.862785 Å^3
• Polar Surface Area: 124.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds