(3'aS,6'aR)-5'-cycloheptyl-6,7-dimethyl-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: 210270
• Molecular Formular: C25H33N3O3S
• Molecular Mass: 455.61282
• Monoisotopic Mass: 455.22426293
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCCCC3)C(N2)CCSC)c2c(NC1=O)c(c(cc2)C)C
• Canonical SMILES: CSCCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)C1CCCCCC1)C(=O)Nc1c2ccc(c1C)C
• InChI: InChI=1S/C25H33N3O3S/c1-14-10-11-17-21(15(14)2)26-24(31)25(17)20-19(18(27-25)12-13-32-3)22(29)28(23(20)30)16-8-6-4-5-7-9-16/h10-11,16,18-20,27H,4-9,12-13H2,1-3H3,(H,26,31)/t18?,19-,20+,25?/m1/s1
• InChIKey: GZXPTFUWONXIAV-PXRUUTNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-cycloheptyl-6,7-dimethyl-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-6,7-dimethyl-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: 164266180
• PubChem CID: 16403210

CALCULATED PROPERTIES

• Acid pKa: 12.616567
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3868273
• LogD (pH = 7.4): 3.121041
• Log P: 3.8890226
• Molar Refractivity: 127.8789 cm^3
• Polarizability: 49.31345 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