(3R,3'R,3'aS,6'aR)-5'-(3,5-dimethylphenyl)-3'-(1-hydroxyethyl)-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: 210660
• Molecular Formular: C23H23N3O4
• Molecular Mass: 405.44642
• Monoisotopic Mass: 405.16885623
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc(cc(c3)C)C)[C@@H](N1)C(O)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CC([C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1cc(C)cc(c1)C)C(=O)Nc1c2cccc1)O
• InChI: InChI=1S/C23H23N3O4/c1-11-8-12(2)10-14(9-11)26-20(28)17-18(21(26)29)23(25-19(17)13(3)27)15-6-4-5-7-16(15)24-22(23)30/h4-10,13,17-19,25,27H,1-3H3,(H,24,30)/t13?,17-,18-,19-,23-/m0/s1
• InChIKey: WNGAHZPYIAAOTA-GJXXBCNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'R,3'aS,6'aR)-5'-(3,5-dimethylphenyl)-3'-(1-hydroxyethyl)-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'R,3'aS,6'aR)-5'-(3,5-dimethylphenyl)-3'-(1-hydroxyethyl)-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: 164266570
• PubChem CID: 16403420

CALCULATED PROPERTIES

• Acid pKa: 11.472482
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.037448265
• LogD (pH = 7.4): 1.6177512
• Log P: 2.0213785
• Molar Refractivity: 110.9151 cm^3
• Polarizability: 42.456715 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds