(3R,3'S,3'aS,6'aR)-3'-benzyl-5'-[2-(3,4-dimethoxyphenyl)ethyl]-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: 210368
• Molecular Formular: C30H29N3O5
• Molecular Mass: 511.56836
• Monoisotopic Mass: 511.21072104
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)CCc3cc(c(cc3)OC)OC)[C@@H](N1)Cc1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cc(CCN2C(=O)[C@H]3[C@@H](C2=O)[C@]2(N[C@H]3Cc3ccccc3)C(=O)Nc3c2cccc3)ccc1OC
• InChI: InChI=1S/C30H29N3O5/c1-37-23-13-12-19(17-24(23)38-2)14-15-33-27(34)25-22(16-18-8-4-3-5-9-18)32-30(26(25)28(33)35)20-10-6-7-11-21(20)31-29(30)36/h3-13,17,22,25-26,32H,14-16H2,1-2H3,(H,31,36)/t22-,25+,26-,30-/m0/s1
• InChIKey: FJQUVEKSRKZKKH-QXQHHZKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,3'aS,6'aR)-3'-benzyl-5'-[2-(3,4-dimethoxyphenyl)ethyl]-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-(3,4-dimethoxyphenyl)ethyl]-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: 164266278
• PubChem CID: 16403262

CALCULATED PROPERTIES

• Acid pKa: 12.502006
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8107491
• LogD (pH = 7.4): 2.5448036
• Log P: 3.3210304
• Molar Refractivity: 142.0056 cm^3
• Polarizability: 54.78421 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds