(2'S,3R,3'S,7'aS)-2'-(4-chlorobenzoyl)-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: 195227
• Molecular Formular: C28H22ClN3O3
• Molecular Mass: 483.94558
• Monoisotopic Mass: 483.13496926
• SMILES: [C@]12([C@@H]([C@@]3(N4[C@H]1CCC4)C(=O)Nc1c3cccc1)C(=O)c1ccc(cc1)Cl)C(=O)Nc1c2cccc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)[C@@H]1[C@]2(C(=O)Nc3c2cccc3)N2[C@H]([C@]31C(=O)Nc1c3cccc1)CCC2
• InChI: InChI=1S/C28H22ClN3O3/c29-17-13-11-16(12-14-17)23(33)24-27(18-6-1-3-8-20(18)30-25(27)34)22-10-5-15-32(22)28(24)19-7-2-4-9-21(19)31-26(28)35/h1-4,6-9,11-14,22,24H,5,10,15H2,(H,30,34)(H,31,35)/t22-,24-,27+,28+/m0/s1
• InChIKey: RUBZKBGHKJULEQ-YRLQWRJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'S,3R,3'S,7'aS)-2'-(4-chlorobenzoyl)-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'-(4-chlorobenzoyl)-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: 164251137
• PubChem CID: 16398532

CALCULATED PROPERTIES

• Acid pKa: 7.3508797
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.068669
• LogD (pH = 7.4): 3.6236222
• Log P: 3.7991755
• Molar Refractivity: 134.9758 cm^3
• Polarizability: 50.851826 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds