(2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE
Thuốc Gốc
Small Molecule
CTHH: C17H22N4O4S
PTK: 378.446
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
378.446
Monoisotopic mass
378.136175902
InChI
InChI=1S/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3/t11-,14-/m0/s1
InChI Key
InChIKey=SQCDMTZMCHZYGO-FZMZJTMJSA-N
IUPAC Name
(2S,3S)-2-amino-3-[3-(4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-(pyrrolidin-1-yl)butan-1-one
Traditional IUPAC Name
(2S,3S)-2-amino-3-[3-(4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-(pyrrolidin-1-yl)butan-1-one
SMILES
[H][C@@](N)(C(=O)N1CCCC1)[C@]([H])(C)C1=NC(=NO1)C1=CC=C(C=C1)S(C)(=O)=O
Độ hòa tan
2.71e-01 g/l
logP
0.78
logS
-3.1
pKa (strongest acidic)
19.22
pKa (Strongest Basic)
7.53
PSA
119.39 Å2
Refractivity
108.15 m3·mol-1
Polarizability
39.89 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
6
H Bond Donor Count
1
Physiological Charge
1
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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