(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-3'-[(4-hydroxyphenyl)methyl]-5-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: 212829
• 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(N2)Cc2ccc(cc2)O)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: Oc1ccc(cc1)CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)C(=O)Nc1c2cc(C)cc1
• InChI: InChI=1S/C29H25N3O6/c1-15-2-8-20-19(10-15)29(28(36)30-20)25-24(21(31-29)11-16-3-6-18(33)7-4-16)26(34)32(27(25)35)13-17-5-9-22-23(12-17)38-14-37-22/h2-10,12,21,24-25,31,33H,11,13-14H2,1H3,(H,30,36)/t21?,24-,25+,29?/m1/s1
• InChIKey: LIAUUERUCMHZKT-BUHLBGKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-3'-[(4-hydroxyphenyl)methyl]-5-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]-5-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: 164268739
• PubChem CID: 16404689

CALCULATED PROPERTIES

• Acid pKa: 9.521718
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.6554234
• LogD (pH = 7.4): 2.3858833
• Log P: 3.0103986
• Molar Refractivity: 137.1132 cm^3
• Polarizability: 52.761665 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