(1'S,3R,3'S,7'aS)-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: 213246
• Molecular Formular: C29H25N3O3
• Molecular Mass: 463.5271
• Monoisotopic Mass: 463.18959168
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1ccc(cc1)C)CCC4)C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C29H25N3O3/c1-17-12-14-18(15-13-17)25(33)24-23-11-6-16-32(23)29(20-8-3-5-10-22(20)31-27(29)35)28(24)19-7-2-4-9-21(19)30-26(28)34/h2-5,7-10,12-15,23-24H,6,11,16H2,1H3,(H,30,34)(H,31,35)/t23-,24-,28+,29+/m0/s1
• InChIKey: RWNBUDDSJWRTSN-OMICENBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-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)-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: 164269156
• PubChem CID: 16404947

CALCULATED PROPERTIES

• Acid pKa: 11.071254
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8634613
• LogD (pH = 7.4): 3.6033316
• Log P: 4.188797
• Molar Refractivity: 135.2122 cm^3
• Polarizability: 50.743275 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds