(3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazi
Thuốc Gốc
Small Molecule
CTHH: C18H28N4O4S2
PTK: 428.569
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C18H28N4O4S2
Phân tử khối
428.569
Monoisotopic mass
428.155196784
InChI
InChI=1S/C18H28N4O4S2/c1-13-11-15-17(27(23,24)20-18(19-15)14-5-3-4-6-14)12-16(13)28(25,26)22-9-7-21(2)8-10-22/h11-12,14,18-20H,3-10H2,1-2H3/t18-/m0/s1
InChI Key
InChIKey=CUMKMTBOHBENJI-SFHVURJKSA-N
IUPAC Name
(3S)-3-cyclopentyl-6-methyl-7-(4-methylpiperazine-1-sulfonyl)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione
Traditional IUPAC Name
(3S)-3-cyclopentyl-6-methyl-7-(4-methylpiperazine-1-sulfonyl)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione
SMILES
[H][C@@]1(NC2=CC(C)=C(C=C2S(=O)(=O)N1)S(=O)(=O)N1CCN(C)CC1)C1CCCC1
Độ hòa tan
3.00e-01 g/l
logP
1.4
logS
-3.1
pKa (strongest acidic)
10.02
pKa (Strongest Basic)
5.97
PSA
98.82 Å2
Refractivity
110.32 m3·mol-1
Polarizability
44.71 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
6
H Bond Donor Count
2
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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