3-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide

• ChemBase ID: 211962
• Molecular Formular: C26H26N4O6
• Molecular Mass: 490.50784
• Monoisotopic Mass: 490.18523457
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(OCO4)cc3)C(N2)CCC(=O)N)C(=O)Nc2c1cc(cc2)CC
• Canonical SMILES: CCc1ccc2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)CCC(=O)N)C(=O)N2
• InChI: InChI=1S/C26H26N4O6/c1-2-13-3-5-16-15(9-13)26(25(34)28-16)22-21(17(29-26)6-8-20(27)31)23(32)30(24(22)33)11-14-4-7-18-19(10-14)36-12-35-18/h3-5,7,9-10,17,21-22,29H,2,6,8,11-12H2,1H3,(H2,27,31)(H,28,34)/t17?,21-,22+,26?/m1/s1
• InChIKey: HPIKHOPINITKBX-UNOUYESJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide
• IUPAC Traditional name: 3-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide

Database IDs

• PubChem SID: 164267872
• PubChem CID: 16404175

CALCULATED PROPERTIES

• Acid pKa: 12.711296
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.3095621
• LogD (pH = 7.4): 0.42270088
• Log P: 1.1125154
• Molar Refractivity: 127.7269 cm^3
• Polarizability: 49.342052 Å^3
• Polar Surface Area: 140.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds