(1'S,3R,3'S,7'aS)-1'-benzoyl-7''-chloro-5''-methyl-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: 212753
• Molecular Formular: C29H24ClN3O3
• Molecular Mass: 497.97216
• Monoisotopic Mass: 497.15061932
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1ccccc1)CCC4)C(=O)Nc1c3cc(cc1Cl)C)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)N2CCC[C@H]2[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1ccccc1
• InChI: InChI=1S/C29H24ClN3O3/c1-16-14-19-24(20(30)15-16)32-27(36)29(19)28(18-10-5-6-11-21(18)31-26(28)35)23(22-12-7-13-33(22)29)25(34)17-8-3-2-4-9-17/h2-6,8-11,14-15,22-23H,7,12-13H2,1H3,(H,31,35)(H,32,36)/t22-,23-,28+,29+/m0/s1
• InChIKey: SONRSWJUBNYORB-BYSIJJKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-1'-benzoyl-7''-chloro-5''-methyl-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)-1'-benzoyl-7''-chloro-5''-methyl-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: 164268663
• PubChem CID: 16404638

CALCULATED PROPERTIES

• Acid pKa: 10.867079
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0746727
• LogD (pH = 7.4): 4.5724893
• Log P: 4.7928414
• Molar Refractivity: 140.017 cm^3
• Polarizability: 52.624992 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (5:1)
• Classification: Derivatives & analogs of Natural Compounds