(1'S,3R,3'S,7'aS)-1'-(3,4-dimethoxybenzoyl)-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: 212455
• Molecular Formular: C30H27N3O5
• Molecular Mass: 509.55248
• Monoisotopic Mass: 509.19507098
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1cc(c(cc1)OC)OC)CCC4)C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C30H27N3O5/c1-37-23-14-13-17(16-24(23)38-2)26(34)25-22-12-7-15-33(22)30(19-9-4-6-11-21(19)32-28(30)36)29(25)18-8-3-5-10-20(18)31-27(29)35/h3-6,8-11,13-14,16,22,25H,7,12,15H2,1-2H3,(H,31,35)(H,32,36)/t22-,25-,29+,30+/m0/s1
• InChIKey: IWFBVFXBYUHHJW-RRWMQESRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-1'-(3,4-dimethoxybenzoyl)-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'-(3,4-dimethoxybenzoyl)-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: 164268365
• PubChem CID: 16404469

CALCULATED PROPERTIES

• Acid pKa: 10.98112
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2043489
• LogD (pH = 7.4): 2.9001286
• Log P: 3.360033
• Molar Refractivity: 143.0974 cm^3
• Polarizability: 54.023346 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds