(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-3'-(1-hydroxyethyl)-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: 211982
• Molecular Formular: C24H23N3O6
• Molecular Mass: 449.45592
• Monoisotopic Mass: 449.15868547
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(OCO4)cc3)C(N1)C(O)C)C(=O)Nc1c2cc(cc1)C
• Canonical SMILES: Cc1ccc2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)C(O)C)C(=O)N2
• InChI: InChI=1S/C24H23N3O6/c1-11-3-5-15-14(7-11)24(23(31)25-15)19-18(20(26-24)12(2)28)21(29)27(22(19)30)9-13-4-6-16-17(8-13)33-10-32-16/h3-8,12,18-20,26,28H,9-10H2,1-2H3,(H,25,31)/t12?,18-,19-,20?,24?/m0/s1
• InChIKey: FJRWKXNZDUURGR-DJIBWHJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-3'-(1-hydroxyethyl)-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'-(1-hydroxyethyl)-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: 164267892
• PubChem CID: 16404187

CALCULATED PROPERTIES

• Acid pKa: 12.726652
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.8831606
• LogD (pH = 7.4): 0.7805045
• Log P: 1.1977051
• Molar Refractivity: 116.4758 cm^3
• Polarizability: 45.066334 Å^3
• Polar Surface Area: 117.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds