(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(2-naphthyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
Thuốc Gốc
Small Molecule
CTHH: C18H21NO6
PTK: 347.3624
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C18H21NO6
Phân tử khối
347.3624
Monoisotopic mass
347.136887409
InChI
InChI=1S/C18H21NO6/c20-9-14-15(21)16(22)17(23)18(24-14)8-13(19-25-18)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-17,19-23H,8-9H2/t13-,14+,15+,16-,17+,18+/m0/s1
InChI Key
InChIKey=ZCJBDRSKHARECB-PYTCMNEWSA-N
IUPAC Name
(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(naphthalen-2-yl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
Traditional IUPAC Name
(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(naphthalen-2-yl)-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=CC2=CC=CC=C2C=C1
Độ hòa tan
4.45e+00 g/l
logP
0.55
logS
-1.9
pKa (strongest acidic)
12.07
pKa (Strongest Basic)
4.18
PSA
111.41 Å2
Refractivity
97.64 m3·mol-1
Polarizability
34.96 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
7
H Bond Donor Count
5
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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