(5s,7s)-2-(5-bromo-2-hydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 194473
• Molecular Formular: C18H23BrN2O2
• Molecular Mass: 379.29142
• Monoisotopic Mass: 378.09428999
• SMILES: [C@@]12(C(=O)[C@]3(CN(C(N(C1)C3)c1c(ccc(c1)Br)O)C2)CCC)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1cc(Br)ccc1O)C
• InChI: InChI=1S/C18H23BrN2O2/c1-3-6-18-10-20-8-17(2,16(18)23)9-21(11-18)15(20)13-7-12(19)4-5-14(13)22/h4-5,7,15,22H,3,6,8-11H2,1-2H3/t15?,17-,18+
• InChIKey: RYDZIKXERPTGGF-ZNXRZULTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(5-bromo-2-hydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1R,5R,7S)-2-(5-bromo-2-hydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164250383
• PubChem CID: 1213865

CALCULATED PROPERTIES

• Acid pKa: 7.619439
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9758189
• LogD (pH = 7.4): 4.0556817
• Log P: 4.2700663
• Molar Refractivity: 93.8163 cm^3
• Polarizability: 36.702557 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds