(2'S,3R,3'S,7'aS)-2'-(4-methoxybenzoyl)-5'',7''-dimethyl-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: 210432
• Molecular Formular: C31H29N3O4
• Molecular Mass: 507.57966
• Monoisotopic Mass: 507.21580642
• SMILES: [C@]12([C@@H]([C@@]3(N4[C@H]1CCC4)C(=O)Nc1c3cc(cc1C)C)C(=O)c1ccc(cc1)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)[C@@H]1[C@]2(C(=O)Nc3c2cc(C)cc3C)N2[C@H]([C@]31C(=O)Nc1c3cccc1)CCC2
• InChI: InChI=1S/C31H29N3O4/c1-17-15-18(2)25-22(16-17)31(29(37)33-25)27(26(35)19-10-12-20(38-3)13-11-19)30(24-9-6-14-34(24)31)21-7-4-5-8-23(21)32-28(30)36/h4-5,7-8,10-13,15-16,24,27H,6,9,14H2,1-3H3,(H,32,36)(H,33,37)/t24-,27-,30+,31+/m0/s1
• InChIKey: WTFWXBIQZIGIDT-LQBYHZHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'S,3R,3'S,7'aS)-2'-(4-methoxybenzoyl)-5'',7''-dimethyl-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'-(4-methoxybenzoyl)-5'',7''-dimethyl-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: 164266342
• PubChem CID: 16403293

CALCULATED PROPERTIES

• Acid pKa: 7.6158376
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.097517
• LogD (pH = 7.4): 3.7541547
• Log P: 4.0646358
• Molar Refractivity: 146.7166 cm^3
• Polarizability: 55.025166 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers (3:2)
• Classification: Derivatives & analogs of Natural Compounds