2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ET
Thuốc Gốc
Small Molecule
CTHH: C17H24ClN3O5S2
PTK: 449.973
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
449.973
Monoisotopic mass
449.08458998
InChI
InChI=1S/C17H24ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,12,14,19H,4-11H2,1H3/t12-,14-/m0/s1
InChI Key
InChIKey=IAUZEBLXCOCAFL-JSGCOSHPSA-N
IUPAC Name
2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethane-1-sulfonamide
Traditional IUPAC Name
2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide
SMILES
[H][C@@](C)(N1CC[C@]([H])(NS(=O)(=O)CCC2=CC=C(Cl)S2)C1=O)C(=O)N1CCOCC1
Độ hòa tan
2.91e-01 g/l
logP
0.22
logS
-3.2
pKa (strongest acidic)
9.22
pKa (Strongest Basic)
-3.1
PSA
96.02 Å2
Refractivity
105.03 m3·mol-1
Polarizability
44.92 Å3
Rotatable Bond Count
6
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
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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