(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-5-chloro-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: 211240
• Molecular Formular: C23H20ClN3O6
• Molecular Mass: 469.8744
• Monoisotopic Mass: 469.10406306
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(OCO4)cc3)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)Cc1ccc3c(c1)OCO3)C(O)C)C(=O)N2
• InChI: InChI=1S/C23H20ClN3O6/c1-10(28)19-17-18(23(26-19)13-7-12(24)3-4-14(13)25-22(23)31)21(30)27(20(17)29)8-11-2-5-15-16(6-11)33-9-32-15/h2-7,10,17-19,26,28H,8-9H2,1H3,(H,25,31)/t10?,17-,18-,19?,23?/m0/s1
• InChIKey: XSTLMEBUFXOMLV-PJUPKMBLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-5-chloro-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: (3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-5-chloro-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: 164267150
• PubChem CID: 16403747

CALCULATED PROPERTIES

• Acid pKa: 12.462478
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.6256787
• LogD (pH = 7.4): 0.9724544
• Log P: 1.2883285
• Molar Refractivity: 116.2394 cm^3
• Polarizability: 45.230198 Å^3
• Polar Surface Area: 117.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds