(3'aS,6'aR)-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: 211329
• Molecular Formular: C24H25N3O3S
• Molecular Mass: 435.5386
• Monoisotopic Mass: 435.16166268
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N1)CCSC)C(=O)Nc1c2cccc1
• Canonical SMILES: CSCCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C24H25N3O3S/c1-31-14-12-18-19-20(24(26-18)16-9-5-6-10-17(16)25-23(24)30)22(29)27(21(19)28)13-11-15-7-3-2-4-8-15/h2-10,18-20,26H,11-14H2,1H3,(H,25,30)/t18?,19-,20+,24?/m1/s1
• InChIKey: VKHSBEXGLVXDJD-ZUKXXSLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-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)-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: 164267239
• PubChem CID: 16403804

CALCULATED PROPERTIES

• Acid pKa: 12.502064
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18384203
• LogD (pH = 7.4): 1.9173545
• Log P: 2.631475
• Molar Refractivity: 121.5489 cm^3
• Polarizability: 46.894974 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