(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-5-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: 211132
• 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(N2)Cc2ccc(cc2)O)C(=O)Nc2c1cc(cc2)Cl
• Canonical SMILES: Oc1ccc(cc1)CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)C(=O)Nc1c2cc(Cl)cc1
• InChI: InChI=1S/C28H22ClN3O6/c29-16-4-7-19-18(11-16)28(27(36)30-19)24-23(20(31-28)9-14-1-5-17(33)6-2-14)25(34)32(26(24)35)12-15-3-8-21-22(10-15)38-13-37-21/h1-8,10-11,20,23-24,31,33H,9,12-13H2,(H,30,36)/t20?,23-,24+,28?/m1/s1
• InChIKey: KEAWQTGGKQATSK-IHPLILTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-5-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)-5-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: 164267042
• PubChem CID: 16403678

CALCULATED PROPERTIES

• Acid pKa: 9.515623
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.89512545
• LogD (pH = 7.4): 2.6204324
• Log P: 3.1179366
• Molar Refractivity: 136.8768 cm^3
• Polarizability: 52.903507 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