(3'aS,6'aR)-5'-cyclopentyl-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: 208613
• Molecular Formular: C21H25N3O3S
• Molecular Mass: 399.5065
• Monoisotopic Mass: 399.16166268
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCC3)C(N1)CCSC)C(=O)Nc1c2cccc1
• Canonical SMILES: CSCCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)C1CCCC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C21H25N3O3S/c1-28-11-10-15-16-17(19(26)24(18(16)25)12-6-2-3-7-12)21(23-15)13-8-4-5-9-14(13)22-20(21)27/h4-5,8-9,12,15-17,23H,2-3,6-7,10-11H2,1H3,(H,22,27)/t15?,16-,17+,21?/m1/s1
• InChIKey: VBFOQTDKEGYTPE-NHUHVJRWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-cyclopentyl-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'-cyclopentyl-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: 164264523
• PubChem CID: 16402344

CALCULATED PROPERTIES

• Acid pKa: 12.501728
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47457746
• LogD (pH = 7.4): 1.2589344
• Log P: 1.9730424
• Molar Refractivity: 108.5945 cm^3
• Polarizability: 42.111465 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