(3'aS,6'aR)-5-chloro-3'-(1-hydroxyethyl)-5'-(2-phenylethyl)-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: 212075
• Molecular Formular: C23H22ClN3O4
• Molecular Mass: 439.89148
• Monoisotopic Mass: 439.12988388
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N1)C(O)C)C(=O)Nc1c2cc(cc1)Cl
• Canonical SMILES: Clc1ccc2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)C(O)C)C(=O)N2
• InChI: InChI=1S/C23H22ClN3O4/c1-12(28)19-17-18(21(30)27(20(17)29)10-9-13-5-3-2-4-6-13)23(26-19)15-11-14(24)7-8-16(15)25-22(23)31/h2-8,11-12,17-19,26,28H,9-10H2,1H3,(H,25,31)/t12?,17-,18-,19?,23?/m0/s1
• InChIKey: OKERUZQAHHXNIF-KLFHCSGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5-chloro-3'-(1-hydroxyethyl)-5'-(2-phenylethyl)-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: (3'aS,6'aR)-5-chloro-3'-(1-hydroxyethyl)-5'-(2-phenylethyl)-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: 164267985
• PubChem CID: 16404235

CALCULATED PROPERTIES

• Acid pKa: 12.462992
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.039733224
• LogD (pH = 7.4): 1.6378736
• Log P: 1.9537562
• Molar Refractivity: 115.2275 cm^3
• Polarizability: 44.51949 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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