(1'S,3R,3'S,7'aS)-6''-chloro-7''-methyl-1'-(4-methylbenzoyl)-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: 212649
• Molecular Formular: C30H26ClN3O3
• Molecular Mass: 511.99874
• Monoisotopic Mass: 511.16626939
• SMILES: [C@@]12([C@@]3(N4[C@H]([C@H]1C(=O)c1ccc(cc1)C)CCC4)c1c(NC3=O)c(c(cc1)Cl)C)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2ccc(c1C)Cl
• InChI: InChI=1S/C30H26ClN3O3/c1-16-9-11-18(12-10-16)26(35)24-23-8-5-15-34(23)30(20-13-14-21(31)17(2)25(20)33-28(30)37)29(24)19-6-3-4-7-22(19)32-27(29)36/h3-4,6-7,9-14,23-24H,5,8,15H2,1-2H3,(H,32,36)(H,33,37)/t23-,24-,29+,30+/m0/s1
• InChIKey: KXZMEDIJZBYICC-BAAZAXTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-6''-chloro-7''-methyl-1'-(4-methylbenzoyl)-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)-6''-chloro-7''-methyl-1'-(4-methylbenzoyl)-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: 164268559
• PubChem CID: 16404577

CALCULATED PROPERTIES

• Acid pKa: 11.067251
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.586778
• LogD (pH = 7.4): 5.0858183
• Log P: 5.306263
• Molar Refractivity: 145.0582 cm^3
• Polarizability: 54.37519 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds