(2'S,3R,3'S,7'aS)-2'-(3-methoxybenzoyl)-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: 197145
• Molecular Formular: C29H25N3O4
• Molecular Mass: 479.5265
• Monoisotopic Mass: 479.1845063
• SMILES: [C@]12([C@@H]([C@@]3(N4[C@H]1CCC4)C(=O)Nc1c3cccc1)C(=O)c1cc(OC)ccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cccc(c1)C(=O)[C@@H]1[C@]2(C(=O)Nc3c2cccc3)N2[C@H]([C@]31C(=O)Nc1c3cccc1)CCC2
• InChI: InChI=1S/C29H25N3O4/c1-36-18-9-6-8-17(16-18)24(33)25-28(19-10-2-4-12-21(19)30-26(28)34)23-14-7-15-32(23)29(25)20-11-3-5-13-22(20)31-27(29)35/h2-6,8-13,16,23,25H,7,14-15H2,1H3,(H,30,34)(H,31,35)/t23-,25-,28+,29+/m0/s1
• InChIKey: GFNCIAGJGYGJSS-OMUKXZKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'S,3R,3'S,7'aS)-2'-(3-methoxybenzoyl)-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-methoxybenzoyl)-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: 164253055
• PubChem CID: 16398920

CALCULATED PROPERTIES

• Acid pKa: 7.285311
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.314752
• LogD (pH = 7.4): 2.8348005
• Log P: 2.990328
• Molar Refractivity: 136.6342 cm^3
• Polarizability: 51.497803 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds