(1'S,3R,3'S,7'aR)-5'',7''-dimethyl-1'-(thiophene-2-carbonyl)-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: 215890
• Molecular Formular: C28H25N3O3S
• Molecular Mass: 483.5814
• Monoisotopic Mass: 483.16166268
• SMILES: [C@@]12([C@]3(N4[C@@H]([C@H]1C(=O)c1sccc1)CCC4)C(=O)Nc1c3cc(cc1C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)N2CCC[C@@H]2[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1cccs1
• InChI: InChI=1S/C28H25N3O3S/c1-15-13-16(2)23-18(14-15)28(26(34)30-23)27(17-7-3-4-8-19(17)29-25(27)33)22(20-9-5-11-31(20)28)24(32)21-10-6-12-35-21/h3-4,6-8,10,12-14,20,22H,5,9,11H2,1-2H3,(H,29,33)(H,30,34)/t20-,22+,27-,28-/m1/s1
• InChIKey: XBCMMKRMULIZBL-KGEIDKFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aR)-5'',7''-dimethyl-1'-(thiophene-2-carbonyl)-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'',7''-dimethyl-1'-(thiophene-2-carbonyl)-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: 164271800
• PubChem CID: 16406410

CALCULATED PROPERTIES

• Acid pKa: 9.870308
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.491617
• LogD (pH = 7.4): 4.1546125
• Log P: 4.6151
• Molar Refractivity: 137.1433 cm^3
• Polarizability: 51.18255 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