(3'aS,6'aR)-3'-benzyl-5'-cycloheptyl-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

• ChemBase ID: 210161
• Molecular Formular: C27H29N3O3
• Molecular Mass: 443.53746
• Monoisotopic Mass: 443.2208918
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCCCC3)C(N1)Cc1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1N(C2CCCCCC2)C(=O)[C@@H]2[C@H]1C(Cc1ccccc1)NC12C(=O)Nc2c1cccc2
• InChI: InChI=1S/C27H29N3O3/c31-24-22-21(16-17-10-4-3-5-11-17)29-27(19-14-8-9-15-20(19)28-26(27)33)23(22)25(32)30(24)18-12-6-1-2-7-13-18/h3-5,8-11,14-15,18,21-23,29H,1-2,6-7,12-13,16H2,(H,28,33)/t21?,22-,23+,27?/m1/s1
• InChIKey: RYAXDTKARVYBRK-FPAXGFGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-3'-benzyl-5'-cycloheptyl-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
• IUPAC Traditional name: (3'aS,6'aR)-3'-benzyl-5'-cycloheptyl-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

Database IDs

• PubChem SID: 164266071
• PubChem CID: 16403158

CALCULATED PROPERTIES

• Log P: 3.8670778
• Molar Refractivity: 125.3268 cm^3
• Polarizability: 48.6287 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.501662
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3568091
• LogD (pH = 7.4): 3.0908637

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds