(3R,3'S,5'R)-N-(2,5-dimethoxyphenyl)-5,7-dimethyl-5'-[2-(methylsulfanyl)ethyl]-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide

• ChemBase ID: 216078
• Molecular Formular: C25H31N3O4S
• Molecular Mass: 469.59634
• Monoisotopic Mass: 469.20352749
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)OC)C[C@@H](N2)CCSC)C(=O)Nc2c1cc(cc2C)C
• Canonical SMILES: CSCC[C@H]1C[C@@H]([C@]2(N1)C(=O)Nc1c2cc(C)cc1C)C(=O)Nc1cc(OC)ccc1OC
• InChI: InChI=1S/C25H31N3O4S/c1-14-10-15(2)22-18(11-14)25(24(30)27-22)19(12-16(28-25)8-9-33-5)23(29)26-20-13-17(31-3)6-7-21(20)32-4/h6-7,10-11,13,16,19,28H,8-9,12H2,1-5H3,(H,26,29)(H,27,30)/t16-,19+,25-/m0/s1
• InChIKey: AIKVBGXCLPSXDK-WEVXLUSXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,5'R)-N-(2,5-dimethoxyphenyl)-5,7-dimethyl-5'-[2-(methylsulfanyl)ethyl]-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide
• IUPAC Traditional name: (3R,3'S,5'R)-N-(2,5-dimethoxyphenyl)-5,7-dimethyl-5'-[2-(methylsulfanyl)ethyl]-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-carboxamide

Database IDs

• PubChem SID: 164271988
• PubChem CID: 16406536

CALCULATED PROPERTIES

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.990071
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0341139
• LogD (pH = 7.4): 2.7373796
• Log P: 3.7568033
• Molar Refractivity: 133.7404 cm^3
• Polarizability: 50.58309 Å^3
• Polar Surface Area: 88.69 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds