(1'S,3R,3'S,7'aS)-5''-chloro-1'-(3-methoxybenzoyl)-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: 211167
• Molecular Formular: C29H24ClN3O4
• Molecular Mass: 513.97156
• Monoisotopic Mass: 513.14553394
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1cc(OC)ccc1)CCC4)C(=O)Nc1c3cc(cc1)Cl)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cccc(c1)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cc(Cl)cc1
• InChI: InChI=1S/C29H24ClN3O4/c1-37-18-7-4-6-16(14-18)25(34)24-23-10-5-13-33(23)29(20-15-17(30)11-12-22(20)32-27(29)36)28(24)19-8-2-3-9-21(19)31-26(28)35/h2-4,6-9,11-12,14-15,23-24H,5,10,13H2,1H3,(H,31,35)(H,32,36)/t23-,24-,28+,29+/m0/s1
• InChIKey: YLPLKGFSBMGTKB-OMICENBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-5''-chloro-1'-(3-methoxybenzoyl)-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)-5''-chloro-1'-(3-methoxybenzoyl)-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: 164267077
• PubChem CID: 16403701

CALCULATED PROPERTIES

• Acid pKa: 10.795395
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.627035
• LogD (pH = 7.4): 3.9792852
• Log P: 4.121749
• Molar Refractivity: 141.439 cm^3
• Polarizability: 53.374493 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds