(3'aS,6'aR)-5-chloro-3'-[(4-hydroxyphenyl)methyl]-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: 211100
• Molecular Formular: C28H24ClN3O4
• Molecular Mass: 501.96086
• Monoisotopic Mass: 501.14553394
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)Cc2ccc(cc2)O)C(=O)Nc2c1cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)Cc1ccc(cc1)O)C(=O)N2
• InChI: InChI=1S/C28H24ClN3O4/c29-18-8-11-21-20(15-18)28(27(36)30-21)24-23(22(31-28)14-17-6-9-19(33)10-7-17)25(34)32(26(24)35)13-12-16-4-2-1-3-5-16/h1-11,15,22-24,31,33H,12-14H2,(H,30,36)/t22?,23-,24+,28?/m1/s1
• InChIKey: KTCHAJLMSVULFK-WUIRLBBUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5-chloro-3'-[(4-hydroxyphenyl)methyl]-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'-[(4-hydroxyphenyl)methyl]-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: 164267010
• PubChem CID: 16403660

CALCULATED PROPERTIES

• Acid pKa: 9.515624
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5605388
• LogD (pH = 7.4): 3.2858474
• Log P: 3.7833638
• Molar Refractivity: 135.8649 cm^3
• Polarizability: 52.22423 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds