(3R,3'S,3'aS,6'aR)-3'-benzyl-5'-(2,3-dihydro-1,4-benzodioxin-6-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: 209112
• Molecular Formular: C28H23N3O5
• Molecular Mass: 481.49932
• Monoisotopic Mass: 481.16377085
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCCO4)cc3)[C@@H](N1)Cc1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1N(c2ccc3c(c2)OCCO3)C(=O)[C@@H]2[C@H]1[C@H](Cc1ccccc1)N[C@@]12C(=O)Nc2c1cccc2
• InChI: InChI=1S/C28H23N3O5/c32-25-23-20(14-16-6-2-1-3-7-16)30-28(18-8-4-5-9-19(18)29-27(28)34)24(23)26(33)31(25)17-10-11-21-22(15-17)36-13-12-35-21/h1-11,15,20,23-24,30H,12-14H2,(H,29,34)/t20-,23+,24-,28-/m0/s1
• InChIKey: RLHWBSSYCMUDNB-BMEWAZJXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,3'aS,6'aR)-3'-benzyl-5'-(2,3-dihydro-1,4-benzodioxin-6-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'-benzyl-5'-(2,3-dihydro-1,4-benzodioxin-6-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: 164265022
• PubChem CID: 16402611

CALCULATED PROPERTIES

• Acid pKa: 11.523526
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.28503728
• LogD (pH = 7.4): 2.0179763
• Log P: 2.7943294
• Molar Refractivity: 130.4466 cm^3
• Polarizability: 50.364365 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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