2-[(3'aS,6'aR)-5-chloro-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]acetamide

• ChemBase ID: 211810
• Molecular Formular: C23H21ClN4O4
• Molecular Mass: 452.89024
• Monoisotopic Mass: 452.12513285
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)CC(=O)N)C(=O)Nc2c1cc(cc2)Cl
• Canonical SMILES: NC(=O)CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cc(Cl)cc1
• InChI: InChI=1S/C23H21ClN4O4/c24-13-6-7-15-14(10-13)23(22(32)26-15)19-18(16(27-23)11-17(25)29)20(30)28(21(19)31)9-8-12-4-2-1-3-5-12/h1-7,10,16,18-19,27H,8-9,11H2,(H2,25,29)(H,26,32)/t16?,18-,19+,23?/m1/s1
• InChIKey: ARFUMZSKJWYODQ-PBHGZRDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3'aS,6'aR)-5-chloro-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]acetamide
• IUPAC Traditional name: 2-[(3'aS,6'aR)-5-chloro-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]acetamide

Database IDs

• PubChem SID: 164267720
• PubChem CID: 16404086

CALCULATED PROPERTIES

• Acid pKa: 12.464616
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.57279545
• LogD (pH = 7.4): 0.9181508
• Log P: 1.1353366
• Molar Refractivity: 117.1226 cm^3
• Polarizability: 45.130173 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds