3-[(3'aS,6'aR)-5'-(2-methoxyethyl)-7-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: 220424
• Molecular Formular: C20H24N4O5
• Molecular Mass: 400.42836
• Monoisotopic Mass: 400.17466989
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCOC)C(N2)CCC(=O)N)C(=O)Nc2c1cccc2C
• Canonical SMILES: COCCN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CCC(=O)N)C(=O)Nc2c1cccc2C
• InChI: InChI=1S/C20H24N4O5/c1-10-4-3-5-11-16(10)22-19(28)20(11)15-14(12(23-20)6-7-13(21)25)17(26)24(18(15)27)8-9-29-2/h3-5,12,14-15,23H,6-9H2,1-2H3,(H2,21,25)(H,22,28)/t12?,14-,15+,20?/m1/s1
• InChIKey: UEXJIPYCFBYMMO-YCXMQWEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-5'-(2-methoxyethyl)-7-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)-5'-(2-methoxyethyl)-7-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: 164276334
• PubChem CID: 17572235

CALCULATED PROPERTIES

• Acid pKa: 12.606104
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.1624496
• LogD (pH = 7.4): -1.429444
• Log P: -0.7267353
• Molar Refractivity: 103.7899 cm^3
• Polarizability: 39.840168 Å^3
• Polar Surface Area: 130.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds