2-chloro-4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-y
Thuốc Gốc
Small Molecule
CTHH: C15H13ClF3N3O2
PTK: 359.731
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
359.731
Monoisotopic mass
359.064838997
InChI
InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/b21-14-/t10-,12-,13+/m0/s1
InChI Key
InChIKey=KALFKWQLCWAXJO-RNSKTZJQSA-N
IUPAC Name
4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethyl)-hexahydropyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-2-chloro-3-methylbenzonitrile
Traditional IUPAC Name
4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethyl)-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-2-chloro-3-methylbenzonitrile
SMILES
N#CC1=CC=C(\N=C2/O[C@@]([H])(C(F)(F)F)[C@]3([H])[C@](O)([H])CCN23)C(C)=C1Cl
Độ hòa tan
8.26e-02 g/l
logP
3.35
logS
-3.6
pKa (strongest acidic)
14.43
pKa (Strongest Basic)
4.56
PSA
68.85 Å2
Refractivity
82.54 m3·mol-1
Polarizability
31.94 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
5
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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