5-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1
Thuốc Gốc
Small Molecule
CTHH: C17H21ClN6O5S2
PTK: 488.969
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
488.969
Monoisotopic mass
488.070336899
InChI
InChI=1S/C17H21ClN6O5S2/c1-10(15(25)23-6-8-29-9-7-23)24-5-4-11(16(24)26)22-31(27,28)17-19-14(20-21-17)12-2-3-13(18)30-12/h2-3,10-11,22H,4-9H2,1H3,(H,19,20,21)/t10-,11-/m0/s1
InChI Key
InChIKey=FKCQUVAGEOSYRU-QWRGUYRKSA-N
IUPAC Name
5-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1H-1,2,4-triazole-3-sulfonamide
Traditional IUPAC Name
5-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1H-1,2,4-triazole-3-sulfonamide
SMILES
[H][C@@](C)(N1CC[C@]([H])(NS(=O)(=O)C2=NNC(=N2)C2=CC=C(Cl)S2)C1=O)C(=O)N1CCOCC1
Độ hòa tan
3.29e-01 g/l
logP
0.36
logS
-3.2
pKa (strongest acidic)
7.1
pKa (Strongest Basic)
-2.5
PSA
137.59 Å2
Refractivity
123.49 m3·mol-1
Polarizability
47.62 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
7
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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