5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHEN
Thuốc Gốc
Small Molecule
CTHH: C19H22ClN3O5S2
PTK: 471.978
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
471.978
Monoisotopic mass
471.068939916
InChI
InChI=1S/C19H22ClN3O5S2/c1-12(18(24)22-6-8-28-9-7-22)23-5-4-15(19(23)25)21-30(26,27)17-11-13-10-14(20)2-3-16(13)29-17/h2-3,10-12,15,21H,4-9H2,1H3/t12-,15-/m0/s1
InChI Key
InChIKey=LTJNKFUIOOJXNJ-WFASDCNBSA-N
IUPAC Name
5-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
Traditional IUPAC Name
5-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILES
[H][C@@](C)(N1CC[C@]([H])(NS(=O)(=O)C2=CC3=C(S2)C=CC(Cl)=C3)C1=O)C(=O)N1CCOCC1
Độ hòa tan
3.41e-02 g/l
logP
1.14
logS
-4.1
pKa (strongest acidic)
8.61
pKa (Strongest Basic)
-3.1
PSA
96.02 Å2
Refractivity
112.03 m3·mol-1
Polarizability
46.15 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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