(1'S,3R,3'S,7'aS)-1'-(2,5-dimethoxybenzoyl)-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: 211398
• Molecular Formular: C31H29N3O5
• Molecular Mass: 523.57906
• Monoisotopic Mass: 523.21072104
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1c(ccc(c1)OC)OC)CCC4)C(=O)Nc1c3cccc1C)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1C)OC
• InChI: InChI=1S/C31H29N3O5/c1-17-8-6-10-21-26(17)33-29(37)31(21)30(20-9-4-5-11-22(20)32-28(30)36)25(23-12-7-15-34(23)31)27(35)19-16-18(38-2)13-14-24(19)39-3/h4-6,8-11,13-14,16,23,25H,7,12,15H2,1-3H3,(H,32,36)(H,33,37)/t23-,25-,30+,31+/m0/s1
• InChIKey: DWGVEKIJIURHDU-KDLQGFRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-1'-(2,5-dimethoxybenzoyl)-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'-(2,5-dimethoxybenzoyl)-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: 164267308
• PubChem CID: 16403843

CALCULATED PROPERTIES

• Acid pKa: 10.330826
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8058871
• LogD (pH = 7.4): 3.4659762
• Log P: 3.8734543
• Molar Refractivity: 148.1386 cm^3
• Polarizability: 55.78693 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds