(3'aS,6'aR)-7-chloro-5-methyl-5'-(2-phenylethyl)-3'-(propan-2-yl)-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: 211723
• Molecular Formular: C25H26ClN3O3
• Molecular Mass: 451.94524
• Monoisotopic Mass: 451.16626939
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)C(C)C)C(=O)Nc2c1cc(cc2Cl)C
• Canonical SMILES: Cc1cc(Cl)c2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)C(C)C)C(=O)N2
• InChI: InChI=1S/C25H26ClN3O3/c1-13(2)20-18-19(23(31)29(22(18)30)10-9-15-7-5-4-6-8-15)25(28-20)16-11-14(3)12-17(26)21(16)27-24(25)32/h4-8,11-13,18-20,28H,9-10H2,1-3H3,(H,27,32)/t18-,19-,20?,25?/m0/s1
• InChIKey: BOXYVJIHBRRNLB-QXJVHLGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-7-chloro-5-methyl-5'-(2-phenylethyl)-3'-(propan-2-yl)-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'-isopropyl-5-methyl-5'-(2-phenylethyl)-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: 164267633
• PubChem CID: 16404034

CALCULATED PROPERTIES

• Acid pKa: 11.677719
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4179449
• LogD (pH = 7.4): 3.1488388
• Log P: 3.9850078
• Molar Refractivity: 123.3018 cm^3
• Polarizability: 47.487926 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds