ethyl 4-[(3'aS,6'aR)-3'-(carbamoylmethyl)-7-chloro-5-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]-5'-yl]benzoate

• ChemBase ID: 208256
• Molecular Formular: C25H23ClN4O6
• Molecular Mass: 510.92632
• Monoisotopic Mass: 510.13061216
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)OCC)cc3)C(N2)CC(=O)N)C(=O)Nc2c1cc(cc2Cl)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CC(=O)N)C(=O)Nc2c1cc(C)cc2Cl
• InChI: InChI=1S/C25H23ClN4O6/c1-3-36-23(34)12-4-6-13(7-5-12)30-21(32)18-16(10-17(27)31)29-25(19(18)22(30)33)14-8-11(2)9-15(26)20(14)28-24(25)35/h4-9,16,18-19,29H,3,10H2,1-2H3,(H2,27,31)(H,28,35)/t16?,18-,19+,25?/m1/s1
• InChIKey: UBWNUSPDYLRFSV-SQYATEMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(3'aS,6'aR)-3'-(carbamoylmethyl)-7-chloro-5-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]-5'-yl]benzoate
• IUPAC Traditional name: ethyl 4-[(3'aS,6'aR)-3'-(carbamoylmethyl)-7-chloro-5-methyl-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]benzoate

Database IDs

• PubChem SID: 164264166
• PubChem CID: 16402160

CALCULATED PROPERTIES

• Acid pKa: 11.310367
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.09326775
• LogD (pH = 7.4): 1.4193677
• Log P: 1.6538671
• Molar Refractivity: 129.3477 cm^3
• Polarizability: 49.54153 Å^3
• Polar Surface Area: 147.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds