(2'S,3R,3'S,7'aS)-2'-(3,4-dimethoxybenzoyl)-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: 194085
• Molecular Formular: C30H27N3O5
• Molecular Mass: 509.55248
• Monoisotopic Mass: 509.19507098
• SMILES: [C@]12([C@@H]([C@@]3(N4[C@H]1CCC4)C(=O)Nc1c3cccc1)C(=O)c1cc(c(cc1)OC)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)[C@@H]1[C@]2(C(=O)Nc3c2cccc3)N2[C@H]([C@]31C(=O)Nc1c3cccc1)CCC2
• InChI: InChI=1S/C30H27N3O5/c1-37-22-14-13-17(16-23(22)38-2)25(34)26-29(18-8-3-5-10-20(18)31-27(29)35)24-12-7-15-33(24)30(26)19-9-4-6-11-21(19)32-28(30)36/h3-6,8-11,13-14,16,24,26H,7,12,15H2,1-2H3,(H,31,35)(H,32,36)/t24-,26-,29+,30+/m0/s1
• InChIKey: GKYVNSKNUJRCQJ-RQMUNXDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'S,3R,3'S,7'aS)-2'-(3,4-dimethoxybenzoyl)-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'-(3,4-dimethoxybenzoyl)-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: 164249995
• PubChem CID: 16398235

CALCULATED PROPERTIES

• Acid pKa: 7.371365
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2054256
• LogD (pH = 7.4): 2.7736359
• Log P: 2.9554503
• Molar Refractivity: 143.0974 cm^3
• Polarizability: 54.02353 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