3-[(3'aS,6'aR)-7-ethyl-5'-[(2-methoxyphenyl)methyl]-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: 210423
• Molecular Formular: C26H28N4O5
• Molecular Mass: 476.52432
• Monoisotopic Mass: 476.20597002
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cccc4CC)NC([C@H]2C1=O)CCC(=O)N)Cc1c(OC)cccc1
• Canonical SMILES: CCc1cccc2c1NC(=O)C12NC([C@@H]2[C@H]1C(=O)N(C2=O)Cc1ccccc1OC)CCC(=O)N
• InChI: InChI=1S/C26H28N4O5/c1-3-14-8-6-9-16-22(14)28-25(34)26(16)21-20(17(29-26)11-12-19(27)31)23(32)30(24(21)33)13-15-7-4-5-10-18(15)35-2/h4-10,17,20-21,29H,3,11-13H2,1-2H3,(H2,27,31)(H,28,34)/t17?,20-,21+,26?/m1/s1
• InChIKey: GDAJVUCTUJRBDJ-VGMWFXCVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-7-ethyl-5'-[(2-methoxyphenyl)methyl]-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)-7-ethyl-5'-[(2-methoxyphenyl)methyl]-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: 164266333
• PubChem CID: 16403290

CALCULATED PROPERTIES

• Acid pKa: 12.559885
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0982431
• LogD (pH = 7.4): 0.63445336
• Log P: 1.3316108
• Molar Refractivity: 128.4232 cm^3
• Polarizability: 49.357185 Å^3
• Polar Surface Area: 130.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds