(3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE
Thuốc Gốc
Small Molecule
CTHH: C13H16F4N2O2S
PTK: 340.337
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
340.337
Monoisotopic mass
340.086861276
InChI
InChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/t11-/m1/s1
InChI Key
InChIKey=BBUDQLKRZPRPFD-LLVKDONJSA-N
IUPAC Name
(3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
Traditional IUPAC Name
(3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILES
[H][C@]1(CF)CC2=CC=C(C=C2CN1)S(=O)(=O)NCCC(F)(F)F
Độ hòa tan
2.03e-01 g/l
logP
1.69
logS
-3.2
pKa (strongest acidic)
9.69
pKa (Strongest Basic)
7.21
PSA
58.2 Å2
Refractivity
73.84 m3·mol-1
Polarizability
29.7 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
3
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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