(3R,3'S,5'R)-N-(2,5-dimethoxyphenyl)-2-oxo-5'-(propan-2-yl)-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide

• ChemBase ID: 216236
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: [C@@]12([C@@H](C(=O)Nc3cc(ccc3OC)OC)C[C@@H](N1)C(C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(c(c1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cccc1)C(C)C)OC
• InChI: InChI=1S/C23H27N3O4/c1-13(2)18-12-16(21(27)24-19-11-14(29-3)9-10-20(19)30-4)23(26-18)15-7-5-6-8-17(15)25-22(23)28/h5-11,13,16,18,26H,12H2,1-4H3,(H,24,27)(H,25,28)/t16-,18-,23+/m1/s1
• InChIKey: RFBLYERDCPOBQR-UQNRQAKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,5'R)-N-(2,5-dimethoxyphenyl)-2-oxo-5'-(propan-2-yl)-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide
• IUPAC Traditional name: (3R,3'S,5'R)-N-(2,5-dimethoxyphenyl)-5'-isopropyl-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-carboxamide

Database IDs

• PubChem SID: 164272146
• PubChem CID: 8015938

CALCULATED PROPERTIES

• Acid pKa: 11.923127
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.09841717
• LogD (pH = 7.4): 1.7383246
• Log P: 2.9660273
• Molar Refractivity: 115.5649 cm^3
• Polarizability: 43.99406 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds