(3'aS,6'aR)-6,7-dimethyl-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: 212259
• Molecular Formular: C26H29N3O3S
• Molecular Mass: 463.59176
• Monoisotopic Mass: 463.1929628
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)CCSC)c2c(NC1=O)c(c(cc2)C)C
• Canonical SMILES: CSCCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2ccc(c1C)C
• InChI: InChI=1S/C26H29N3O3S/c1-15-9-10-18-22(16(15)2)27-25(32)26(18)21-20(19(28-26)12-14-33-3)23(30)29(24(21)31)13-11-17-7-5-4-6-8-17/h4-10,19-21,28H,11-14H2,1-3H3,(H,27,32)/t19?,20-,21+,26?/m1/s1
• InChIKey: NTSBYAHMGYMEAV-FTUOTLPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-6,7-dimethyl-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)-6,7-dimethyl-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: 164268169
• PubChem CID: 16404352

CALCULATED PROPERTIES

• Acid pKa: 12.617005
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1561098
• LogD (pH = 7.4): 2.8903234
• Log P: 3.6583176
• Molar Refractivity: 131.6313 cm^3
• Polarizability: 50.422943 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