2-CHLORO-4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-3-METHYLBENZO
Thuốc Gốc
Small Molecule
CTHH: C14H12ClN3O3
PTK: 305.716
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
305.716
Monoisotopic mass
305.056718972
InChI
InChI=1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,12,19H,4-5H2,1H3/t10-,12+/m1/s1
InChI Key
InChIKey=KEJORAMIZFOODM-PWSUYJOCSA-N
IUPAC Name
4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrrolo[1,2-c]imidazolidin-2-yl]-2-chloro-3-methylbenzonitrile
Traditional IUPAC Name
4-[(7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydropyrrolo[1,2-c]imidazolidin-2-yl]-2-chloro-3-methylbenzonitrile
SMILES
[H][C@@]1(O)CCN2C(=O)N(C(=O)[C@]12[H])C1=C(C)C(Cl)=C(C=C1)C#N
Độ hòa tan
1.09e+00 g/l
logP
1.1
logS
-2.5
pKa (strongest acidic)
12.27
pKa (Strongest Basic)
-3.1
PSA
84.64 Å2
Refractivity
74.79 m3·mol-1
Polarizability
29.36 Å3
Rotatable Bond Count
1
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
0
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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