(5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyr
Thuốc Gốc
Small Molecule
CTHH: C21H20N2O4S
PTK: 396.459
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
396.459
Monoisotopic mass
396.114377828
InChI
InChI=1S/C21H20N2O4S/c1-13(2)19-20(24)17(21(25)23(19)12-14-8-4-3-5-9-14)18-15-10-6-7-11-16(15)28(26,27)22-18/h3-11,13,19,24H,12H2,1-2H3/t19-/m0/s1
InChI Key
InChIKey=XKOAFAIRGVAHRA-IBGZPJMESA-N
IUPAC Name
3-[(5S)-1-benzyl-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]-1$l^{6},2-benzothiazole-1,1-dione
Traditional IUPAC Name
3-[(5S)-1-benzyl-4-hydroxy-5-isopropyl-2-oxo-5H-pyrrol-3-yl]-1$l^{6},2-benzothiazole-1,1-dione
SMILES
[H][C@@]1(C(C)C)N(CC2=CC=CC=C2)C(=O)C(=C1O)C1=NS(=O)(=O)C2=C1C=CC=C2
Độ hòa tan
2.89e-02 g/l
logP
2.68
logS
-4.1
pKa (strongest acidic)
6.08
pKa (Strongest Basic)
0.095
PSA
87.04 Å2
Refractivity
107.02 m3·mol-1
Polarizability
40.9 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
1
Physiological Charge
-1
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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