(1'S,3R,3'S,7'aS)-1'-(2,4-dimethoxybenzoyl)-5''-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: 211491
• Molecular Formular: C31H29N3O5
• Molecular Mass: 523.57906
• Monoisotopic Mass: 523.21072104
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1c(cc(cc1)OC)OC)CCC4)C(=O)Nc1c3cc(cc1)C)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cc(OC)ccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cc(C)cc1
• InChI: InChI=1S/C31H29N3O5/c1-17-10-13-23-21(15-17)31(29(37)33-23)30(20-7-4-5-8-22(20)32-28(30)36)26(24-9-6-14-34(24)31)27(35)19-12-11-18(38-2)16-25(19)39-3/h4-5,7-8,10-13,15-16,24,26H,6,9,14H2,1-3H3,(H,32,36)(H,33,37)/t24-,26-,30+,31+/m0/s1
• InChIKey: ORRRQSVEYRCVDW-CBVMVLCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-1'-(2,4-dimethoxybenzoyl)-5''-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'-(2,4-dimethoxybenzoyl)-5''-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: 164267401
• PubChem CID: 16403897

CALCULATED PROPERTIES

• Acid pKa: 10.667112
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7788713
• LogD (pH = 7.4): 3.4526336
• Log P: 3.8734543
• Molar Refractivity: 148.1386 cm^3
• Polarizability: 55.786274 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