(3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,
Thuốc Gốc
Small Molecule
CTHH: C19H29N3O4S2
PTK: 427.581
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H29N3O4S2
Phân tử khối
427.581
Monoisotopic mass
427.159947811
InChI
InChI=1S/C19H29N3O4S2/c1-14-11-16-12-17(15-5-3-4-6-15)20-27(23,24)19(16)13-18(14)28(25,26)22-9-7-21(2)8-10-22/h11,13,15,17,20H,3-10,12H2,1-2H3/t17-/m1/s1
InChI Key
InChIKey=KQAGZLQCEURCKJ-QGZVFWFLSA-N
IUPAC Name
(3R)-3-cyclopentyl-6-methyl-7-(4-methylpiperazine-1-sulfonyl)-3,4-dihydro-2H-1$l^{6},2-benzothiazine-1,1-dione
Traditional IUPAC Name
(3R)-3-cyclopentyl-6-methyl-7-(4-methylpiperazine-1-sulfonyl)-3,4-dihydro-2H-1$l^{6},2-benzothiazine-1,1-dione
SMILES
[H][C@@]1(CC2=CC(C)=C(C=C2S(=O)(=O)N1)S(=O)(=O)N1CCN(C)CC1)C1CCCC1
Độ hòa tan
1.74e-01 g/l
logP
1.99
logS
-3.4
pKa (strongest acidic)
9.84
pKa (Strongest Basic)
5.92
PSA
86.79 Å2
Refractivity
110.28 m3·mol-1
Polarizability
46.21 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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