(2'S,3R,3'S,7'aS)-2'-benzoyl-1,1'',2,2'',5',6',7',7'a-octahydro-2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione

• ChemBase ID: 194027
• Molecular Formular: C28H23N3O3
• Molecular Mass: 449.50052
• Monoisotopic Mass: 449.17394161
• SMILES: [C@]12([C@@H]([C@@]3(N4[C@H]1CCC4)C(=O)Nc1c3cccc1)C(=O)c1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C([C@@H]1[C@]2(C(=O)Nc3c2cccc3)N2[C@H]([C@]31C(=O)Nc1c3cccc1)CCC2)c1ccccc1
• InChI: InChI=1S/C28H23N3O3/c32-23(17-9-2-1-3-10-17)24-27(18-11-4-6-13-20(18)29-25(27)33)22-15-8-16-31(22)28(24)19-12-5-7-14-21(19)30-26(28)34/h1-7,9-14,22,24H,8,15-16H2,(H,29,33)(H,30,34)/t22-,24-,27+,28+/m0/s1
• InChIKey: VIMCJHGKXMIUOX-YRLQWRJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'S,3R,3'S,7'aS)-2'-benzoyl-1,1'',2,2'',5',6',7',7'a-octahydro-2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione
• IUPAC Traditional name: (2'S,3R,3'S,7'aS)-2'-benzoyl-5',6',7',7'a-tetrahydro-1H,1''H,2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione

Database IDs

• PubChem SID: 164249937
• PubChem CID: 16398225

CALCULATED PROPERTIES

• Acid pKa: 7.413152
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3797231
• LogD (pH = 7.4): 2.9612095
• Log P: 3.157363
• Molar Refractivity: 130.171 cm^3
• Polarizability: 48.978836 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