3-[(3R,3'S,3'aS,6'aR)-2,4',6'-trioxo-5'-(2-phenylethyl)-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: 207947
• Molecular Formular: C24H24N4O4
• Molecular Mass: 432.47176
• Monoisotopic Mass: 432.17975527
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)[C@@H](N1)CCC(=O)N)C(=O)Nc1c2cccc1
• Canonical SMILES: NC(=O)CC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C24H24N4O4/c25-18(29)11-10-17-19-20(24(27-17)15-8-4-5-9-16(15)26-23(24)32)22(31)28(21(19)30)13-12-14-6-2-1-3-7-14/h1-9,17,19-20,27H,10-13H2,(H2,25,29)(H,26,32)/t17-,19+,20-,24-/m0/s1
• InChIKey: DYYMBFGBSZKVJN-GHCZAOPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,3'S,3'aS,6'aR)-2,4',6'-trioxo-5'-(2-phenylethyl)-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-[(3R,3'S,3'aS,6'aR)-2,4',6'-trioxo-5'-(2-phenylethyl)-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide

Database IDs

• PubChem SID: 164263857
• PubChem CID: 16402000

CALCULATED PROPERTIES

• Acid pKa: 12.501832
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5887798
• LogD (pH = 7.4): 0.14256012
• Log P: 0.81995314
• Molar Refractivity: 117.0728 cm^3
• Polarizability: 45.064194 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds