(3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE
Thuốc Gốc
Small Molecule
CTHH: C16H17ClN2O3S
PTK: 352.836
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
352.836
Monoisotopic mass
352.064840817
InChI
InChI=1S/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2/t15-/m1/s1
InChI Key
InChIKey=YTBGBMPLINFTBQ-OAHLLOKOSA-N
IUPAC Name
(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
Traditional IUPAC Name
(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILES
[H][C@]1(CO)CC2=CC=C(C=C2CN1)S(=O)(=O)NC1=CC=C(Cl)C=C1
Độ hòa tan
6.83e-02 g/l
logP
1.39
logS
-3.7
pKa (strongest acidic)
7.64
pKa (Strongest Basic)
8.44
PSA
78.43 Å2
Refractivity
90.22 m3·mol-1
Polarizability
34.68 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
4
H Bond Donor Count
3
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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