2-[(3'aS,6'aR)-5-chloro-5'-[(4-methoxyphenyl)methyl]-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]acetamide

• ChemBase ID: 207924
• Molecular Formular: C24H23ClN4O5
• Molecular Mass: 482.91622
• Monoisotopic Mass: 482.13569754
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccc(cc3)OC)C(N2)CC(=O)N)C(=O)Nc2c1cc(cc2C)Cl
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CC(=O)N)C(=O)Nc2c1cc(Cl)cc2C
• InChI: InChI=1S/C24H23ClN4O5/c1-11-7-13(25)8-15-20(11)27-23(33)24(15)19-18(16(28-24)9-17(26)30)21(31)29(22(19)32)10-12-3-5-14(34-2)6-4-12/h3-8,16,18-19,28H,9-10H2,1-2H3,(H2,26,30)(H,27,33)/t16?,18-,19+,24?/m1/s1
• InChIKey: RTLALERPMMDQFG-VETPGCHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3'aS,6'aR)-5-chloro-5'-[(4-methoxyphenyl)methyl]-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]acetamide
• IUPAC Traditional name: 2-[(3'aS,6'aR)-5-chloro-5'-[(4-methoxyphenyl)methyl]-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]acetamide

Database IDs

• PubChem SID: 164263834
• PubChem CID: 16401991

CALCULATED PROPERTIES

• Acid pKa: 12.567854
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.53601474
• LogD (pH = 7.4): 0.97244316
• Log P: 1.2024256
• Molar Refractivity: 123.872 cm^3
• Polarizability: 47.598656 Å^3
• Polar Surface Area: 130.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds