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

• ChemBase ID: 194083
• Molecular Formular: C20H24BrN3O2
• Molecular Mass: 418.32746
• Monoisotopic Mass: 417.10518902
• SMILES: C12(C(=O)N(c3c1cc(cc3)Br)C)N1C[C@]3(C(=O)[C@@](C1)(CN2C3)CC)CC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C13C(=O)N(c2c1cc(Br)cc2)C)CC
• InChI: InChI=1S/C20H24BrN3O2/c1-4-18-9-23-11-19(5-2,16(18)25)12-24(10-18)20(23)14-8-13(21)6-7-15(14)22(3)17(20)26/h6-8H,4-5,9-12H2,1-3H3/t18-,19+,20?
• InChIKey: LXUJUKFRMRFEKH-YOFSQIOKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249993
• PubChem CID: 1502472

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9131317
• LogD (pH = 7.4): 3.9153934
• Log P: 3.9154222
• Molar Refractivity: 103.513 cm^3
• Polarizability: 40.26527 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds