(3R,3'S,3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-yl)-3'-(propan-2-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: 208507
• Molecular Formular: C23H21N3O5
• Molecular Mass: 419.42994
• Monoisotopic Mass: 419.14812079
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCO4)cc3)[C@@H](N1)C(C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CC([C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc3c(c1)OCO3)C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C23H21N3O5/c1-11(2)19-17-18(23(25-19)13-5-3-4-6-14(13)24-22(23)29)21(28)26(20(17)27)12-7-8-15-16(9-12)31-10-30-15/h3-9,11,17-19,25H,10H2,1-2H3,(H,24,29)/t17-,18-,19-,23-/m0/s1
• InChIKey: BGSMTQUYFYYNNC-KGYLXKDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-yl)-3'-(propan-2-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)-5'-(2H-1,3-benzodioxol-5-yl)-3'-isopropyl-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: 164264417
• PubChem CID: 16402282

CALCULATED PROPERTIES

• Acid pKa: 11.524786
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5181414
• LogD (pH = 7.4): 1.2002811
• Log P: 2.1355994
• Molar Refractivity: 109.6327 cm^3
• Polarizability: 42.639885 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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