(3'aS,6'aR)-5'-cycloheptyl-3'-[2-(methylsulfanyl)ethyl]-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: 208426
• Molecular Formular: C23H29N3O3S
• Molecular Mass: 427.55966
• Monoisotopic Mass: 427.1929628
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCCCC3)C(N1)CCSC)C(=O)Nc1c2cccc1
• Canonical SMILES: CSCCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)C1CCCCCC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C23H29N3O3S/c1-30-13-12-17-18-19(21(28)26(20(18)27)14-8-4-2-3-5-9-14)23(25-17)15-10-6-7-11-16(15)24-22(23)29/h6-7,10-11,14,17-19,25H,2-5,8-9,12-13H2,1H3,(H,24,29)/t17?,18-,19+,23?/m1/s1
• InChIKey: CQCPNMABNNJHRU-FSTYKVKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-cycloheptyl-3'-[2-(methylsulfanyl)ethyl]-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)-5'-cycloheptyl-3'-[2-(methylsulfanyl)ethyl]-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: 164264336
• PubChem CID: 16402243

CALCULATED PROPERTIES

• Acid pKa: 12.501728
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4145599
• LogD (pH = 7.4): 2.1480718
• Log P: 2.8621798
• Molar Refractivity: 117.7965 cm^3
• Polarizability: 45.78752 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds