(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-3'-(1-hydroxyethyl)-5,7-dimethyl-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: 213080
• Molecular Formular: C25H25N3O6
• Molecular Mass: 463.4825
• Monoisotopic Mass: 463.17433554
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(OCO4)cc3)C(N2)C(O)C)C(=O)Nc2c1cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(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/C25H25N3O6/c1-11-6-12(2)20-15(7-11)25(24(32)26-20)19-18(21(27-25)13(3)29)22(30)28(23(19)31)9-14-4-5-16-17(8-14)34-10-33-16/h4-8,13,18-19,21,27,29H,9-10H2,1-3H3,(H,26,32)/t13?,18-,19-,21?,25?/m0/s1
• InChIKey: ZOBOOOFWKKFYKT-FZGCEZHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-3'-(1-hydroxyethyl)-5,7-dimethyl-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)-5,7-dimethyl-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: 164268990
• PubChem CID: 16404841

CALCULATED PROPERTIES

• Acid pKa: 12.834988
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.39888003
• LogD (pH = 7.4): 1.2741647
• Log P: 1.7111266
• Molar Refractivity: 121.517 cm^3
• Polarizability: 46.824795 Å^3
• Polar Surface Area: 117.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds