(3'aS,6'aR)-7-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: 211440
• 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(N1)Cc1ccc(cc1)O)C(=O)Nc1c2cccc1Cl
• Canonical SMILES: Oc1ccc(cc1)CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cccc1Cl
• InChI: InChI=1S/C28H24ClN3O4/c29-20-8-4-7-19-24(20)30-27(36)28(19)23-22(21(31-28)15-17-9-11-18(33)12-10-17)25(34)32(26(23)35)14-13-16-5-2-1-3-6-16/h1-12,21-23,31,33H,13-15H2,(H,30,36)/t21?,22-,23+,28?/m1/s1
• InChIKey: WUFRNNBYKIXAKC-PHZBOBDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-7-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)-7-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: 164267350
• PubChem CID: 16403868

CALCULATED PROPERTIES

• Acid pKa: 9.51257
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5443677
• LogD (pH = 7.4): 3.2708952
• Log P: 3.77958
• Molar Refractivity: 135.8649 cm^3
• Polarizability: 52.240547 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