Tìm theo
Ecgonine
Thuốc Gốc
Small Molecule
CAS: 481-37-8
CTHH: C9H15NO3
PTK: 185.2203
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C9H15NO3
Phân tử khối
185.2203
Monoisotopic mass
185.105193351
InChI
InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1
InChI Key
InChIKey=PHMBVCPLDPDESM-FKSUSPILSA-N
IUPAC Name
(1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
Traditional IUPAC Name
ecgonine
SMILES
[H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(O)=O)N2C
Độ tan chảy
205 °C
Độ hòa tan
1.78E+005 mg/L
logP
-3.1
logS
-0.02
pKa (strongest acidic)
3.48
pKa (Strongest Basic)
9.69
PSA
60.77 Å2
Refractivity
46.57 m3·mol-1
Polarizability
18.7 Å3
Rotatable Bond Count
1
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB01525
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=91460
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46506479
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C10858
ChemSpider
http://www.chemspider.com/Chemical-Structure.82586.html
Wikipedia
http://en.wikipedia.org/wiki/Ecgonine
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