(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-6-chloro-3'-[(4-hydroxyphenyl)methyl]-7-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: 212847
• Molecular Formular: C29H24ClN3O6
• Molecular Mass: 545.97036
• Monoisotopic Mass: 545.13536318
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(OCO4)cc3)C(N2)Cc2ccc(cc2)O)c2c(NC1=O)c(c(cc2)Cl)C
• Canonical SMILES: Oc1ccc(cc1)CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)C(=O)Nc1c2ccc(c1C)Cl
• InChI: InChI=1S/C29H24ClN3O6/c1-14-19(30)8-7-18-25(14)31-28(37)29(18)24-23(20(32-29)10-15-2-5-17(34)6-3-15)26(35)33(27(24)36)12-16-4-9-21-22(11-16)39-13-38-21/h2-9,11,20,23-24,32,34H,10,12-13H2,1H3,(H,31,37)/t20?,23-,24+,29?/m1/s1
• InChIKey: UMUAFTZLJPYUAB-YQKSCKDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-6-chloro-3'-[(4-hydroxyphenyl)methyl]-7-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)-6-chloro-3'-[(4-hydroxyphenyl)methyl]-7-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: 164268757
• PubChem CID: 16404699

CALCULATED PROPERTIES

• Acid pKa: 9.51767
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.3464212
• LogD (pH = 7.4): 3.0763404
• Log P: 3.625042
• Molar Refractivity: 141.918 cm^3
• Polarizability: 54.665123 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