(5's,7's)-5-bromo-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: 194439
• Molecular Formular: C19H22BrN3O2
• Molecular Mass: 404.30088
• Monoisotopic Mass: 403.08953896
• SMILES: C12(c3c(NC2=O)ccc(c3)Br)N2C[C@]3(C(=O)[C@@](C2)(CN1C3)CCC)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C13C(=O)Nc2c1cc(Br)cc2)C
• InChI: InChI=1S/C19H22BrN3O2/c1-3-6-18-10-22-8-17(2,15(18)24)9-23(11-18)19(22)13-7-12(20)4-5-14(13)21-16(19)25/h4-5,7H,3,6,8-11H2,1-2H3,(H,21,25)/t17-,18+,19?
• InChIKey: JMNMPCCBDBTNMX-DFNIBXOVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250349
• PubChem CID: 1267159

CALCULATED PROPERTIES

• Acid pKa: 11.87376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.050326
• LogD (pH = 7.4): 4.0513296
• Log P: 4.0513563
• Molar Refractivity: 100.3971 cm^3
• Polarizability: 38.438694 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds