(3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE
Thuốc Gốc
Small Molecule
CTHH: C14H19FN2O2S2
PTK: 330.441
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
330.441
Monoisotopic mass
330.087197447
InChI
InChI=1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/t13-/m1/s1
InChI Key
InChIKey=SBUKSNPHYWXCDG-CYBMUJFWSA-N
IUPAC Name
(3R)-3-(fluoromethyl)-7-(thiomorpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline
Traditional IUPAC Name
(3R)-3-(fluoromethyl)-7-(thiomorpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline
SMILES
[H][C@]1(CF)CC2=CC=C(C=C2CN1)S(=O)(=O)N1CCSCC1
Độ hòa tan
3.61e-01 g/l
logP
1.25
logS
-3
pKa (Strongest Basic)
7.21
PSA
49.41 Å2
Refractivity
84.2 m3·mol-1
Polarizability
33.25 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
1
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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