(3'aS,6'aR)-6-chloro-7-methyl-3'-[2-(methylsulfanyl)ethyl]-5'-(2-phenylethyl)-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: 211624
• Molecular Formular: C25H26ClN3O3S
• Molecular Mass: 484.01024
• Monoisotopic Mass: 483.13834039
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)CCSC)c2c(NC1=O)c(c(cc2)Cl)C
• Canonical SMILES: CSCCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2ccc(c1C)Cl
• InChI: InChI=1S/C25H26ClN3O3S/c1-14-17(26)9-8-16-21(14)27-24(32)25(16)20-19(18(28-25)11-13-33-2)22(30)29(23(20)31)12-10-15-6-4-3-5-7-15/h3-9,18-20,28H,10-13H2,1-2H3,(H,27,32)/t18?,19-,20+,25?/m1/s1
• InChIKey: OWTJMCQRZRBACN-PXRUUTNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-6-chloro-7-methyl-3'-[2-(methylsulfanyl)ethyl]-5'-(2-phenylethyl)-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)-6-chloro-7-methyl-3'-[2-(methylsulfanyl)ethyl]-5'-(2-phenylethyl)-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: 164267534
• PubChem CID: 16403975

CALCULATED PROPERTIES

• Acid pKa: 12.404543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3691454
• LogD (pH = 7.4): 3.0979884
• Log P: 3.748941
• Molar Refractivity: 131.3949 cm^3
• Polarizability: 50.539097 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds