(3R,3'S,3'aS,6'aR)-3'-[(4-hydroxyphenyl)methyl]-5'-(naphthalen-1-yl)-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: 207961
• Molecular Formular: C30H23N3O4
• Molecular Mass: 489.52132
• Monoisotopic Mass: 489.16885623
• SMILES: N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)Cc1ccc(cc1)O)c1c2c(ccc1)cccc2
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1cccc3c1cccc3)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C30H23N3O4/c34-19-14-12-17(13-15-19)16-23-25-26(30(32-23)21-9-3-4-10-22(21)31-29(30)37)28(36)33(27(25)35)24-11-5-7-18-6-1-2-8-20(18)24/h1-15,23,25-26,32,34H,16H2,(H,31,37)/t23-,25+,26-,30-/m0/s1
• InChIKey: PUUVTTBZTROTSW-YXMNTCDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,3'aS,6'aR)-3'-[(4-hydroxyphenyl)methyl]-5'-(naphthalen-1-yl)-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: (3R,3'S,3'aS,6'aR)-3'-[(4-hydroxyphenyl)methyl]-5'-(naphthalen-1-yl)-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: 164263871
• PubChem CID: 16402006

CALCULATED PROPERTIES

• Acid pKa: 9.516477
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4610777
• LogD (pH = 7.4): 3.1908736
• Log P: 3.7919447
• Molar Refractivity: 137.9203 cm^3
• Polarizability: 54.1571 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers (1:1)
• Classification: Derivatives & analogs of Natural Compounds