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

• ChemBase ID: 212783
• Molecular Formular: C30H25N3O5
• Molecular Mass: 507.5366
• Monoisotopic Mass: 507.17942092
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1cc5c(OCO5)cc1)CCC4)C(=O)Nc1c3cccc1C)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H25N3O5/c1-16-6-4-8-19-25(16)32-28(36)30(19)29(18-7-2-3-9-20(18)31-27(29)35)24(21-10-5-13-33(21)30)26(34)17-11-12-22-23(14-17)38-15-37-22/h2-4,6-9,11-12,14,21,24H,5,10,13,15H2,1H3,(H,31,35)(H,32,36)/t21-,24-,29+,30+/m0/s1
• InChIKey: GFVGSZYUHYHJSG-RGRUVFKLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268693
• PubChem CID: 16404657

CALCULATED PROPERTIES

• Acid pKa: 10.94364
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5627494
• LogD (pH = 7.4): 3.284744
• Log P: 3.8120303
• Molar Refractivity: 140.9791 cm^3
• Polarizability: 53.220592 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds