(3s)-3,4-Di-N-Hexanoyloxybutyl-1-Phosphocholine
Thuốc Gốc
Small Molecule
CTHH: C21H42NO7P
PTK: 451.5344
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H42NO7P
Phân tử khối
451.5344
Monoisotopic mass
451.269889215
InChI
InChI=1S/C21H42NO7P/c1-6-8-10-12-20(23)27-18-19(29-21(24)13-11-9-7-2)14-17-30(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/t19-/m1/s1
InChI Key
InChIKey=BRTDPJPTKQNAET-LJQANCHMSA-N
IUPAC Name
(R)-(2-(trimethylazaniumyl)ethyl [(3R)-3,4-bis(hexanoyloxy)butyl]phosphonate)
Traditional IUPAC Name
(R)-(2-(trimethylaminio)ethyl (3R)-3,4-bis(hexanoyloxy)butylphosphonate)
SMILES
CCCCCC(=O)OC[C@@H](CC[P@@]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
Độ hòa tan
1.16e-03 g/l
logP
-1.5
logS
-5.6
pKa (strongest acidic)
1.27
pKa (Strongest Basic)
-6.7
PSA
101.96 Å2
Refractivity
126.88 m3·mol-1
Polarizability
50.35 Å3
Rotatable Bond Count
20
H Bond Acceptor Count
4
H Bond Donor Count
0
Physiological Charge
0
Number of Rings
0
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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