(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
Thuốc Gốc
Small Molecule
CTHH: C15H29NO4
PTK: 287.3951
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
287.3951
Monoisotopic mass
287.209658421
InChI
InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/t12-,13-,14+,15+/m1/s1
InChI Key
InChIKey=UPZUHYMBTUUPML-KBXIAJHMSA-N
IUPAC Name
(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
Traditional IUPAC Name
(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
SMILES
[H][C@@]1(O)C(CO)=C[C@@]([H])(NCCCCCCCC)[C@]([H])(O)[C@@]1([H])O
Độ hòa tan
1.13e+01 g/l
logP
0.4
logS
-1.4
pKa (strongest acidic)
12.83
pKa (Strongest Basic)
8.47
PSA
92.95 Å2
Refractivity
78.94 m3·mol-1
Polarizability
33.42 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
5
H Bond Donor Count
5
Physiological Charge
1
Number of Rings
1
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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