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

• ChemBase ID: 184766
• Molecular Formular: C17H18BrN3O2
• Molecular Mass: 376.24772
• Monoisotopic Mass: 375.05823883
• SMILES: [C@@]12(c3c(NC2=O)ccc(c3)Br)N2C[C@]3(C(=O)[C@](CN1C3)(C2)C)C
• Canonical SMILES: O=C1Nc2c([C@@]31N1C[C@]4(CN3C[C@@](C1)(C4=O)C)C)cc(cc2)Br
• InChI: InChI=1S/C17H18BrN3O2/c1-15-6-20-8-16(2,13(15)22)9-21(7-15)17(20)11-5-10(18)3-4-12(11)19-14(17)23/h3-5H,6-9H2,1-2H3,(H,19,23)/t15-,16+,17-
• InChIKey: JTOLYVZTJKGHPL-BJWYYQGGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240676
• PubChem CID: 1097623

CALCULATED PROPERTIES

• Acid pKa: 11.87376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1616907
• LogD (pH = 7.4): 3.1621983
• Log P: 3.1622188
• Molar Refractivity: 91.1951 cm^3
• Polarizability: 34.789017 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds