3-[(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]propanamide

• ChemBase ID: 213017
• Molecular Formular: C24H23ClN4O4
• Molecular Mass: 466.91682
• Monoisotopic Mass: 466.14078292
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)CCC(=O)N)C(=O)Nc2c1cc(cc2)Cl
• Canonical SMILES: NC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cc(Cl)cc1
• InChI: InChI=1S/C24H23ClN4O4/c25-14-6-7-16-15(12-14)24(23(33)27-16)20-19(17(28-24)8-9-18(26)30)21(31)29(22(20)32)11-10-13-4-2-1-3-5-13/h1-7,12,17,19-20,28H,8-11H2,(H2,26,30)(H,27,33)/t17?,19-,20+,24?/m1/s1
• InChIKey: RMSPDMFROXPINE-FYGMXOSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(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]propanamide
• IUPAC Traditional name: 3-[(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]propanamide

Database IDs

• PubChem SID: 164268927
• PubChem CID: 16404803

CALCULATED PROPERTIES

• Acid pKa: 12.465074
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8476295
• LogD (pH = 7.4): 0.86572516
• Log P: 1.4239979
• Molar Refractivity: 121.8776 cm^3
• Polarizability: 46.962772 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds