(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-tri
Thuốc Gốc
Small Molecule
CTHH: C15H21NO6
PTK: 311.3303
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C15H21NO6
Phân tử khối
311.3303
Monoisotopic mass
311.136887409
InChI
InChI=1S/C15H21NO6/c1-8-2-4-9(5-3-8)10-6-15(22-16-10)14(20)13(19)12(18)11(7-17)21-15/h2-5,10-14,16-20H,6-7H2,1H3/t10-,11+,12+,13-,14+,15+/m0/s1
InChI Key
InChIKey=HRCKGDOSPBFICB-MZHQWRCYSA-N
IUPAC Name
(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
Traditional IUPAC Name
(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
SMILES
[H][C@]1(C[C@]2(ON1)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C1=CC=C(C)C=C1
Độ hòa tan
2.79e+01 g/l
logP
0.078
logS
-1.1
pKa (strongest acidic)
12.07
pKa (Strongest Basic)
4.17
PSA
111.41 Å2
Refractivity
86.24 m3·mol-1
Polarizability
31.4 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
7
H Bond Donor Count
5
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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