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: C17H22ClN3O5S2
PTK: 447.957
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
447.957
Monoisotopic mass
447.068939916
InChI
InChI=1S/C17H22ClN3O5S2/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/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1
InChI Key
InChIKey=ACEFOQMQINFMRW-DYCFVMESSA-N
IUPAC Name
(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethene-1-sulfonamide
Traditional IUPAC Name
(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
SMILES
O=C([C@@](C)([H])N1CC[C@]([H])(NS(=O)(=O)\C=C\C2=CC=C(Cl)S2)C1=O)N1CCOCC1
Độ hòa tan
1.22e-01 g/l
logP
0.39
logS
-3.6
pKa (strongest acidic)
9.18
pKa (Strongest Basic)
-3.1
PSA
96.02 Å2
Refractivity
105.35 m3·mol-1
Polarizability
44.56 Å3
Rotatable Bond Count
5
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
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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