Fentonium
Thuốc Gốc
Small Molecule
CAS: 5868-06-4
CTHH: C31H34BrNO4
PTK: 564.51
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C31H34BrNO4
Phân tử khối
564.51
Monoisotopic mass
563.167121228
InChI
InChI=1/C31H34NO4.BrH/c1-32(20-30(34)25-14-12-23(13-15-25)22-8-4-2-5-9-22)26-16-17-27(32)19-28(18-26)36-31(35)29(21-33)24-10-6-3-7-11-24;/h2-15,26-29,33H,16-21H2,1H3;1H/q+1;/p-1
InChI Key
InChIKey=MPLNGQBULSHWQW-UHFFFAOYNA-M
IUPAC Name
3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-[2-oxo-2-(4-phenylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-ium bromide
Traditional IUPAC Name
3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-[2-oxo-2-(4-phenylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-ium bromide
SMILES
[Br-].C[N+]1(CC(=O)C2=CC=C(C=C2)C2=CC=CC=C2)C2CCC1CC(C2)OC(=O)C(CO)C1=CC=CC=C1
Độ tan chảy
193-194
Độ hòa tan
9.20e-05 g/l
logP
0.29
logS
-6.8
pKa (strongest acidic)
15.15
pKa (Strongest Basic)
-2.7
PSA
63.6 Å2
Refractivity
151.77 m3·mol-1
Polarizability
54.58 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
5
Bioavailability
1
MDDR-Like Rule
true
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