(3S,3'S,4'R,5'S)-3'-benzoyl-5'-benzyl-1,1'',2,2''-tetrahydrodispiro[indole-3,2'-pyrrolidine-4',3''-indole]-2,2''-dione

• ChemBase ID: 209544
• Molecular Formular: C32H25N3O3
• Molecular Mass: 499.5592
• Monoisotopic Mass: 499.18959168
• SMILES: [C@]12([C@@H]([C@]3(C(=O)Nc4c3cccc4)N[C@H]1Cc1ccccc1)C(=O)c1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C([C@H]1[C@]2(C(=O)Nc3c2cccc3)[C@@H](N[C@]21C(=O)Nc1c2cccc1)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H25N3O3/c36-27(21-13-5-2-6-14-21)28-31(22-15-7-9-17-24(22)33-29(31)37)26(19-20-11-3-1-4-12-20)35-32(28)23-16-8-10-18-25(23)34-30(32)38/h1-18,26,28,35H,19H2,(H,33,37)(H,34,38)/t26-,28-,31+,32+/m0/s1
• InChIKey: CHSJOVNHEAYSQX-PNQKXDKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'S,4'R,5'S)-3'-benzoyl-5'-benzyl-1,1'',2,2''-tetrahydrodispiro[indole-3,2'-pyrrolidine-4',3''-indole]-2,2''-dione
• IUPAC Traditional name: (3S,3'S,4'R,5'S)-3'-benzoyl-5'-benzyl-1H,1''H-dispiro[indole-3,2'-pyrrolidine-4',3''-indole]-2,2''-dione

Database IDs

• PubChem SID: 164265454
• PubChem CID: 16402833

CALCULATED PROPERTIES

• Acid pKa: 7.445461
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5168831
• LogD (pH = 7.4): 4.0784116
• Log P: 4.2868996
• Molar Refractivity: 146.7029 cm^3
• Polarizability: 55.628494 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds