(1'S,3R,3'S,7'aR)-5''-methyl-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: 215952
• Molecular Formular: C27H23N3O3S
• Molecular Mass: 469.55482
• Monoisotopic Mass: 469.14601261
• SMILES: [C@@]12([C@]3(N4[C@@H]([C@H]1C(=O)c1sccc1)CCC4)C(=O)Nc1c3cc(cc1)C)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@@H]2[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1cccs1
• InChI: InChI=1S/C27H23N3O3S/c1-15-10-11-19-17(14-15)27(25(33)29-19)26(16-6-2-3-7-18(16)28-24(26)32)22(20-8-4-12-30(20)27)23(31)21-9-5-13-34-21/h2-3,5-7,9-11,13-14,20,22H,4,8,12H2,1H3,(H,28,32)(H,29,33)/t20-,22+,26-,27-/m1/s1
• InChIKey: BEBJGIOVLZEART-GSHUMDDJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aR)-5''-methyl-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''-methyl-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: 164271862
• PubChem CID: 16406451

CALCULATED PROPERTIES

• Acid pKa: 9.855132
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.103066
• LogD (pH = 7.4): 3.7218173
• Log P: 4.1016784
• Molar Refractivity: 132.1021 cm^3
• Polarizability: 49.419342 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