2-(3-CHLORO-6-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}-1-OXIDOPYRIDIN-2-YL)-N-[1-(3-CHLORO
Thuốc Gốc
Small Molecule
CTHH: C22H20Cl2F2N4O3
PTK: 497.322
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
497.322
Monoisotopic mass
496.08805235
InChI
InChI=1S/C22H20Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14,27H,12-13H2,1H3,(H,28,31)/t14-/m1/s1
InChI Key
InChIKey=ISTCYDGUBPNUDF-CQSZACIVSA-N
IUPAC Name
3-chloro-2-({[(1R)-1-(3-chlorophenyl)ethyl]carbamoyl}methyl)-6-{[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino}pyridin-1-ium-1-olate
Traditional IUPAC Name
3-chloro-2-({[(1R)-1-(3-chlorophenyl)ethyl]carbamoyl}methyl)-6-{[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino}pyridin-1-ium-1-olate
SMILES
[H][C@](C)(NC(=O)CC1=[N+]([O-])C(NCC(F)(F)C2=[N+]([O-])C=CC=C2)=CC=C1Cl)C1=CC=CC(Cl)=C1
Độ hòa tan
3.30e-04 g/l
logP
3.45
logS
-6.2
pKa (strongest acidic)
12.33
pKa (Strongest Basic)
-0.21
PSA
92.05 Å2
Refractivity
124.18 m3·mol-1
Polarizability
46.43 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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