(3'aS,6'aR)-5-ethyl-3'-[(4-hydroxyphenyl)methyl]-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: 213399
• Molecular Formular: C30H29N3O4
• Molecular Mass: 495.56896
• Monoisotopic Mass: 495.21580642
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)Cc2ccc(cc2)O)C(=O)Nc2c1cc(cc2)CC
• Canonical SMILES: CCc1ccc2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)Cc1ccc(cc1)O)C(=O)N2
• InChI: InChI=1S/C30H29N3O4/c1-2-18-10-13-23-22(16-18)30(29(37)31-23)26-25(24(32-30)17-20-8-11-21(34)12-9-20)27(35)33(28(26)36)15-14-19-6-4-3-5-7-19/h3-13,16,24-26,32,34H,2,14-15,17H2,1H3,(H,31,37)/t24?,25-,26+,30?/m1/s1
• InChIKey: BOKHKNPWCQWAOW-BBYYJEGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5-ethyl-3'-[(4-hydroxyphenyl)methyl]-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'-[(4-hydroxyphenyl)methyl]-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: 164269309
• PubChem CID: 16405024

CALCULATED PROPERTIES

• Acid pKa: 9.521425
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7711393
• LogD (pH = 7.4): 3.5017924
• Log P: 4.121187
• Molar Refractivity: 140.7023 cm^3
• Polarizability: 53.952026 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds