(1'S,3R,3'S,7'aS)-7''-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: 211710
• 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)Nc1c3cccc1Cl)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cccc(c1)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1Cl
• InChI: InChI=1S/C29H24ClN3O4/c1-37-17-8-4-7-16(15-17)25(34)23-22-13-6-14-33(22)29(19-10-5-11-20(30)24(19)32-27(29)36)28(23)18-9-2-3-12-21(18)31-26(28)35/h2-5,7-12,15,22-23H,6,13-14H2,1H3,(H,31,35)(H,32,36)/t22-,23-,28+,29+/m0/s1
• InChIKey: XPWNEMQDAUIINP-BYSIJJKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-7''-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)-7''-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: 164267620
• PubChem CID: 16404028

CALCULATED PROPERTIES

• Acid pKa: 10.725039
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6126032
• LogD (pH = 7.4): 3.974893
• Log P: 4.121749
• Molar Refractivity: 141.439 cm^3
• Polarizability: 53.390804 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