(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-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: 213171
• Molecular Formular: C29H25N3O6
• Molecular Mass: 511.5253
• Monoisotopic Mass: 511.17433554
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(OCO4)cc3)C(N1)Cc1ccc(cc1)O)C(=O)Nc1c2cccc1C
• Canonical SMILES: Oc1ccc(cc1)CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)C(=O)Nc1c2cccc1C
• InChI: InChI=1S/C29H25N3O6/c1-15-3-2-4-19-25(15)30-28(36)29(19)24-23(20(31-29)11-16-5-8-18(33)9-6-16)26(34)32(27(24)35)13-17-7-10-21-22(12-17)38-14-37-21/h2-10,12,20,23-24,31,33H,11,13-14H2,1H3,(H,30,36)/t20?,23-,24+,29?/m1/s1
• InChIKey: UBEYPJWMLZAJLZ-YQKSCKDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-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)-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: 164269081
• PubChem CID: 16404897

CALCULATED PROPERTIES

• Acid pKa: 9.521984
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.6482862
• LogD (pH = 7.4): 2.3784416
• Log P: 3.009272
• Molar Refractivity: 137.1132 cm^3
• Polarizability: 52.762604 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