Tìm theo
(2S,3S)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopro
Thuốc Gốc
Small Molecule
CTHH: C21H25ClFN3O3S
PTK: 453.958
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H25ClFN3O3S
Phân tử khối
453.958
Monoisotopic mass
453.128918283
InChI
InChI=1S/C21H25ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h8-9,11-12,16,19H,2-7,10,24H2,1H3/t16-,19-/m0/s1
InChI Key
InChIKey=XCCSSVMRGIQMGF-LPHOPBHVSA-N
IUPAC Name
(2S,3S)-3-[3-(2-chloro-4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(1Z)-cyclopentylidene]-4-cyclopropyl-1-fluorobutan-2-amine
Traditional IUPAC Name
(2S,3S)-3-[3-(2-chloro-4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(1Z)-cyclopentylidene]-4-cyclopropyl-1-fluorobutan-2-amine
SMILES
[H][C@@](N)(C(F)=C1CCCC1)[C@]([H])(CC1CC1)C1=NC(=NO1)C1=CC=C(C=C1Cl)S(C)(=O)=O
Độ hòa tan
2.62e-02 g/l
logP
3.64
logS
-4.2
pKa (strongest acidic)
19.65
pKa (Strongest Basic)
7.55
PSA
99.08 Å2
Refractivity
126.23 m3·mol-1
Polarizability
46.63 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
5
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB06994
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=24768547
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99443465
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