(5's,7's)-5-bromo-1-ethyl-7'-methyl-5'-propyl-1,2-dihydro-1',3'-diazaspiro[indole-3,2'-tricyclo[3.3.1.13,7]decane]-2,6'-dione

• ChemBase ID: 197557
• Molecular Formular: C21H26BrN3O2
• Molecular Mass: 432.35404
• Monoisotopic Mass: 431.12083909
• SMILES: C12(C(=O)N(c3c1cc(cc3)Br)CC)N1C[C@@]3(C(=O)[C@@](CN2C3)(C1)CCC)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C13C(=O)N(c2c1cc(Br)cc2)CC)C
• InChI: InChI=1S/C21H26BrN3O2/c1-4-8-20-12-23-10-19(3,17(20)26)11-24(13-20)21(23)15-9-14(22)6-7-16(15)25(5-2)18(21)27/h6-7,9H,4-5,8,10-13H2,1-3H3/t19-,20+,21?
• InChIKey: WDNOMYWMAVWHET-WCRBZPEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5's,7's)-5-bromo-1-ethyl-7'-methyl-5'-propyl-1,2-dihydro-1',3'-diazaspiro[indole-3,2'-tricyclo[3.3.1.1^3,^7]decane]-2,6'-dione
• IUPAC Traditional name: (5'S,7'R)-5-bromo-1-ethyl-7'-methyl-5'-propyl-1',3'-diazaspiro[indole-3,2'-tricyclo[3.3.1.1^3,^7]decane]-2,6'-dione

Database IDs

• PubChem SID: 164253467
• PubChem CID: 1751306

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.270231
• LogD (pH = 7.4): 4.272205
• Log P: 4.27223
• Molar Refractivity: 108.2616 cm^3
• Polarizability: 42.09384 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds