(3S)-1-benzyl-1'-hexadecanoyl-2',2'-dimethyl-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one

• ChemBase ID: 183010
• Molecular Formular: C36H52N2O2
• Molecular Mass: 544.81028
• Monoisotopic Mass: 544.40287891
• SMILES: [C@]12(C(=O)N(c3c1cccc3)Cc1ccccc1)C(N(C(=O)CCCCCCCCCCCCCCC)CC2)(C)C
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N1CC[C@]2(C1(C)C)C(=O)N(c1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C36H52N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-26-33(39)38-28-27-36(35(38,2)3)31-24-20-21-25-32(31)37(34(36)40)29-30-22-17-16-18-23-30/h16-18,20-25H,4-15,19,26-29H2,1-3H3/t36-/m1/s1
• InChIKey: UOHHNZJWWUVCDN-PSXMRANNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-benzyl-1'-hexadecanoyl-2',2'-dimethyl-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one
• IUPAC Traditional name: (3S)-1-benzyl-1'-hexadecanoyl-2',2'-dimethylspiro[indole-3,3'-pyrrolidine]-2-one

Database IDs

• PubChem SID: 164238920
• PubChem CID: 16395591

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.118003
• LogD (pH = 7.4): 9.118007
• Log P: 9.118007
• Molar Refractivity: 165.9269 cm^3
• Polarizability: 65.10875 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds