(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-7-chloro-3'-[(4-hydroxyphenyl)methyl]-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: 213671
• Molecular Formular: C28H22ClN3O6
• Molecular Mass: 531.94378
• Monoisotopic Mass: 531.11971312
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(OCO4)cc3)C(N1)Cc1ccc(cc1)O)C(=O)Nc1c2cccc1Cl
• Canonical SMILES: Oc1ccc(cc1)CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)C(=O)Nc1c2cccc1Cl
• InChI: InChI=1S/C28H22ClN3O6/c29-18-3-1-2-17-24(18)30-27(36)28(17)23-22(19(31-28)10-14-4-7-16(33)8-5-14)25(34)32(26(23)35)12-15-6-9-20-21(11-15)38-13-37-20/h1-9,11,19,22-23,31,33H,10,12-13H2,(H,30,36)/t19?,22-,23+,28?/m1/s1
• InChIKey: USLUCCCHZMUGNA-QAAHARMDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-7-chloro-3'-[(4-hydroxyphenyl)methyl]-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)-7-chloro-3'-[(4-hydroxyphenyl)methyl]-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: 164269581
• PubChem CID: 16405173

CALCULATED PROPERTIES

• Acid pKa: 9.512569
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.8789543
• LogD (pH = 7.4): 2.6054802
• Log P: 3.1141527
• Molar Refractivity: 136.8768 cm^3
• Polarizability: 52.91951 Å^3
• Polar Surface Area: 117.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds