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

• ChemBase ID: 216066
• Molecular Formular: C24H29N3O4
• Molecular Mass: 423.50476
• Monoisotopic Mass: 423.21580642
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)OC)C[C@@H](N2)CC(C)C)C(=O)Nc2c1cccc2
• Canonical SMILES: COc1ccc(c(c1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cccc1)CC(C)C)OC
• InChI: InChI=1S/C24H29N3O4/c1-14(2)11-15-12-18(22(28)25-20-13-16(30-3)9-10-21(20)31-4)24(27-15)17-7-5-6-8-19(17)26-23(24)29/h5-10,13-15,18,27H,11-12H2,1-4H3,(H,25,28)(H,26,29)/t15-,18+,24-/m0/s1
• InChIKey: QIQVRKQPQRRCDZ-MBSHLRGSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271976
• PubChem CID: 7097625

CALCULATED PROPERTIES

• Acid pKa: 11.923103
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5150622
• LogD (pH = 7.4): 2.1822298
• Log P: 3.3326423
• Molar Refractivity: 120.2429 cm^3
• Polarizability: 45.833557 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds