(3'aS,6'aR)-7-chloro-3'-[(3,4-dihydroxyphenyl)methyl]-5-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: 210973
• Molecular Formular: C29H26ClN3O5
• Molecular Mass: 531.98684
• Monoisotopic Mass: 531.15609863
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)Cc2cc(c(cc2)O)O)C(=O)Nc2c1cc(cc2Cl)C
• Canonical SMILES: Cc1cc(Cl)c2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)Cc1ccc(c(c1)O)O)C(=O)N2
• InChI: InChI=1S/C29H26ClN3O5/c1-15-11-18-25(19(30)12-15)31-28(38)29(18)24-23(20(32-29)13-17-7-8-21(34)22(35)14-17)26(36)33(27(24)37)10-9-16-5-3-2-4-6-16/h2-8,11-12,14,20,23-24,32,34-35H,9-10,13H2,1H3,(H,31,38)/t20?,23-,24+,29?/m1/s1
• InChIKey: BYYJLNYWJSYSKQ-YQKSCKDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-7-chloro-3'-[(3,4-dihydroxyphenyl)methyl]-5-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'-[(3,4-dihydroxyphenyl)methyl]-5-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: 164266883
• PubChem CID: 16403586

CALCULATED PROPERTIES

• Acid pKa: 9.30449
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.7610838
• LogD (pH = 7.4): 3.4849813
• Log P: 3.9290357
• Molar Refractivity: 142.887 cm^3
• Polarizability: 54.628765 Å^3
• Polar Surface Area: 118.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds