(1'S,3R,3'S,7'aS)-5''-chloro-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: 213012
• Molecular Formular: C29H24ClN3O3
• Molecular Mass: 497.97216
• Monoisotopic Mass: 497.15061932
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1ccc(cc1)C)CCC4)C(=O)Nc1c3cc(cc1)Cl)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cc(Cl)cc1
• InChI: InChI=1S/C29H24ClN3O3/c1-16-8-10-17(11-9-16)25(34)24-23-7-4-14-33(23)29(20-15-18(30)12-13-22(20)32-27(29)36)28(24)19-5-2-3-6-21(19)31-26(28)35/h2-3,5-6,8-13,15,23-24H,4,7,14H2,1H3,(H,31,35)(H,32,36)/t23-,24-,28+,29+/m0/s1
• InChIKey: TXYVFFUIEMPVJQ-OMICENBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-5''-chloro-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)-5''-chloro-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: 164268922
• PubChem CID: 16404799

CALCULATED PROPERTIES

• Acid pKa: 11.069821
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1834943
• LogD (pH = 7.4): 4.6143174
• Log P: 4.7928414
• Molar Refractivity: 140.017 cm^3
• Polarizability: 52.608624 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