(3'aS,6'aR)-7-chloro-3'-(1-hydroxyethyl)-5'-[(4-methoxyphenyl)methyl]-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

• ChemBase ID: 208528
• Molecular Formular: C23H22ClN3O5
• Molecular Mass: 455.89088
• Monoisotopic Mass: 455.1247985
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccc(cc3)OC)C(N1)C(O)C)C(=O)Nc1c2cccc1Cl
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2C(O)C)C(=O)Nc2c1cccc2Cl
• InChI: InChI=1S/C23H22ClN3O5/c1-11(28)18-16-17(23(26-18)14-4-3-5-15(24)19(14)25-22(23)31)21(30)27(20(16)29)10-12-6-8-13(32-2)9-7-12/h3-9,11,16-18,26,28H,10H2,1-2H3,(H,25,31)/t11?,16-,17-,18?,23?/m0/s1
• InChIKey: RBPAMSGCBPOMDZ-AEVJJIIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-7-chloro-3'-(1-hydroxyethyl)-5'-[(4-methoxyphenyl)methyl]-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
• IUPAC Traditional name: (3'aS,6'aR)-7-chloro-3'-(1-hydroxyethyl)-5'-[(4-methoxyphenyl)methyl]-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

Database IDs

• PubChem SID: 164264438
• PubChem CID: 16402298

CALCULATED PROPERTIES

• Acid pKa: 11.537623
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.42435625
• LogD (pH = 7.4): 1.1814777
• Log P: 1.5074238
• Molar Refractivity: 116.9357 cm^3
• Polarizability: 45.242424 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds