Codeine methylbromide
Thuốc Gốc
Small Molecule
CAS: 125-27-9
CTHH: C19H24BrNO3
PTK: 394.303
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
394.303
Monoisotopic mass
393.093956286
InChI
InChI=1S/C19H24NO3.BrH/c1-20(2)9-8-19-12-5-6-14(21)18(19)23-17-15(22-3)7-4-11(16(17)19)10-13(12)20;/h4-7,12-14,18,21H,8-10H2,1-3H3;1H/q+1;/p-1/t12-,13+,14-,18-,19-;/m0./s1
InChI Key
InChIKey=KIKLDWULAZATJG-YZZSNFJZSA-M
IUPAC Name
(1S,5R,13R,14S,17R)-14-hydroxy-10-methoxy-4,4-dimethyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-4-ium bromide
Traditional IUPAC Name
(1S,5R,13R,14S,17R)-14-hydroxy-10-methoxy-4,4-dimethyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-4-ium bromide
SMILES
[Br-].[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CC[N+](C)(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O
Độ tan chảy
260 °C
Độ hòa tan
2.6E+005 mg/L
logP
-2.8
logS
-5.6
pKa (strongest acidic)
13.78
pKa (Strongest Basic)
-3.3
PSA
38.69 Å2
Refractivity
100.52 m3·mol-1
Polarizability
34.03 Å3
Rotatable Bond Count
1
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
5
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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