(1'S,3R,3'S,7'aS)-5'',7''-dimethyl-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: 212301
• Molecular Formular: C31H29N3O3
• Molecular Mass: 491.58026
• Monoisotopic Mass: 491.2208918
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1ccc(cc1)C)CCC4)C(=O)Nc1c3cc(cc1C)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)cc1C
• InChI: InChI=1S/C31H29N3O3/c1-17-10-12-20(13-11-17)27(35)25-24-9-6-14-34(24)31(22-16-18(2)15-19(3)26(22)33-29(31)37)30(25)21-7-4-5-8-23(21)32-28(30)36/h4-5,7-8,10-13,15-16,24-25H,6,9,14H2,1-3H3,(H,32,36)(H,33,37)/t24-,25-,30+,31+/m0/s1
• InChIKey: NWZOJQQDEHLRJJ-NZWZHHCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-5'',7''-dimethyl-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'',7''-dimethyl-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: 164268211
• PubChem CID: 16404375

CALCULATED PROPERTIES

• Acid pKa: 11.084223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6851351
• LogD (pH = 7.4): 4.4535522
• Log P: 5.2156396
• Molar Refractivity: 145.2946 cm^3
• Polarizability: 54.27314 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds