(2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYANO-3-THIOXOPROPANAMIDE
Thuốc Gốc
Small Molecule
CTHH: C12H9F6N3OS
PTK: 357.275
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C12H9F6N3OS
Phân tử khối
357.275
Monoisotopic mass
357.037051845
InChI
InChI=1S/C12H9F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)21-10(23)8(4-19)9(20)22/h1-3,8,10,21,23H,(H2,20,22)/t8-,10+/m0/s1
InChI Key
InChIKey=ZTUMRSFHUOBXAC-WCBMZHEXSA-N
IUPAC Name
(2S)-2-[(R)-{[3,5-bis(trifluoromethyl)phenyl]amino}(sulfanyl)methyl]-2-cyanoacetamide
Traditional IUPAC Name
(2S)-2-[(R)-{[3,5-bis(trifluoromethyl)phenyl]amino}(sulfanyl)methyl]-2-cyanoacetamide
SMILES
[H][C@](S)(NC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)[C@@]([H])(C#N)C(N)=O
Độ hòa tan
3.04e-02 g/l
logP
2.51
logS
-4.1
pKa (strongest acidic)
6.87
pKa (Strongest Basic)
1.58
PSA
78.91 Å2
Refractivity
73.33 m3·mol-1
Polarizability
27.01 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
3
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
1
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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