(3'aS,6'aR)-5-ethyl-3'-(1-hydroxyethyl)-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: 210984
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N1)C(O)C)C(=O)Nc1c2cc(cc1)CC
• Canonical SMILES: CCc1ccc2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)C(O)C)C(=O)N2
• InChI: InChI=1S/C25H27N3O4/c1-3-15-9-10-18-17(13-15)25(24(32)26-18)20-19(21(27-25)14(2)29)22(30)28(23(20)31)12-11-16-7-5-4-6-8-16/h4-10,13-14,19-21,27,29H,3,11-12H2,1-2H3,(H,26,32)/t14?,19-,20-,21?,25?/m0/s1
• InChIKey: WZMLRSVHAXQUKU-HIBNARQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5-ethyl-3'-(1-hydroxyethyl)-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)-5-ethyl-3'-(1-hydroxyethyl)-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: 164266894
• PubChem CID: 16403591

CALCULATED PROPERTIES

• Acid pKa: 12.707594
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.23339117
• LogD (pH = 7.4): 1.8948605
• Log P: 2.3077016
• Molar Refractivity: 120.0649 cm^3
• Polarizability: 46.22427 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds