(3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
Thuốc Gốc
Small Molecule
CTHH: C18H27N3O4S2
PTK: 413.555
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C18H27N3O4S2
Phân tử khối
413.555
Monoisotopic mass
413.144297747
InChI
InChI=1S/C18H27N3O4S2/c1-20-8-10-21(11-9-20)27(24,25)16-7-6-15-12-17(14-4-2-3-5-14)19-26(22,23)18(15)13-16/h6-7,13-14,17,19H,2-5,8-12H2,1H3/t17-/m1/s1
InChI Key
InChIKey=QZBQVXXESPXFPZ-QGZVFWFLSA-N
IUPAC Name
(3R)-3-cyclopentyl-7-(4-methylpiperazine-1-sulfonyl)-3,4-dihydro-2H-1$l^{6},2-benzothiazine-1,1-dione
Traditional IUPAC Name
(3R)-3-cyclopentyl-7-(4-methylpiperazine-1-sulfonyl)-3,4-dihydro-2H-1$l^{6},2-benzothiazine-1,1-dione
SMILES
[H][C@@]1(CC2=C(C=C(C=C2)S(=O)(=O)N2CCN(C)CC2)S(=O)(=O)N1)C1CCCC1
Độ hòa tan
2.41e-01 g/l
logP
1.47
logS
-3.2
pKa (strongest acidic)
9.57
pKa (Strongest Basic)
5.91
PSA
86.79 Å2
Refractivity
105.24 m3·mol-1
Polarizability
43.03 Å3
Rotatable Bond Count
2
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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