(1'S,3R,3'S,7'aR)-5''-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: 215916
• Molecular Formular: C30H27N3O3
• Molecular Mass: 477.55368
• Monoisotopic Mass: 477.20524174
• SMILES: [C@@]12([C@]3(N4[C@@H]([C@H]1C(=O)c1ccc(cc1)C)CCC4)C(=O)Nc1c3cc(cc1)C)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)[C@@H]1[C@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cc(C)cc1
• InChI: InChI=1S/C30H27N3O3/c1-17-9-12-19(13-10-17)26(34)25-24-8-5-15-33(24)30(21-16-18(2)11-14-23(21)32-28(30)36)29(25)20-6-3-4-7-22(20)31-27(29)35/h3-4,6-7,9-14,16,24-25H,5,8,15H2,1-2H3,(H,31,35)(H,32,36)/t24-,25+,29-,30-/m1/s1
• InChIKey: PICJIFBNVOJSFY-LPKQAODOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aR)-5''-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'aR)-5''-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: 164271826
• PubChem CID: 16406426

CALCULATED PROPERTIES

• Acid pKa: 11.08044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2810588
• LogD (pH = 7.4): 4.037612
• Log P: 4.7022185
• Molar Refractivity: 140.2534 cm^3
• Polarizability: 52.50768 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