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

• ChemBase ID: 224551
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: [C@]12([C@H](C(=O)NCCCOC)C[C@@H](N2)CC(C)C)C(=O)Nc2c1cccc2
• Canonical SMILES: COCCCNC(=O)[C@@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cccc1)CC(C)C
• InChI: InChI=1S/C20H29N3O3/c1-13(2)11-14-12-16(18(24)21-9-6-10-26-3)20(23-14)15-7-4-5-8-17(15)22-19(20)25/h4-5,7-8,13-14,16,23H,6,9-12H2,1-3H3,(H,21,24)(H,22,25)/t14-,16-,20-/m0/s1
• InChIKey: LAQXSJNVAXNWNT-UVFQYZLESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280461
• PubChem CID: 52905080

CALCULATED PROPERTIES

• Acid pKa: 12.510638
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.174522
• LogD (pH = 7.4): 0.4924935
• Log P: 1.6434005
• Molar Refractivity: 101.667 cm^3
• Polarizability: 39.2734 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds