6-[3-(4-Morpholinyl)Propyl]-2-(3-Nitrophenyl)-5-Thioxo-5,6,-Dihydro-7h-Thienol[2',3':4,5]Pyrrolo[1,2
Thuốc Gốc
Small Molecule
CTHH: C21H20N4O4S2
PTK: 456.538
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
456.538
Monoisotopic mass
456.092596528
InChI
InChI=1S/C21H20N4O4S2/c26-20-17-13-19-16(12-18(31-19)14-3-1-4-15(11-14)25(27)28)24(17)21(30)23(20)6-2-5-22-7-9-29-10-8-22/h1,3-4,11-13H,2,5-10H2
InChI Key
InChIKey=UXGUZFZBZPPZGL-UHFFFAOYSA-N
IUPAC Name
10-[3-(morpholin-4-yl)propyl]-4-(3-nitrophenyl)-11-sulfanylidene-5-thia-1,10-diazatricyclo[6.3.0.0^{2,6}]undeca-2(6),3,7-trien-9-one
Traditional IUPAC Name
10-[3-(morpholin-4-yl)propyl]-4-(3-nitrophenyl)-11-sulfanylidene-5-thia-1,10-diazatricyclo[6.3.0.0^{2,6}]undeca-2(6),3,7-trien-9-one
SMILES
[O-][N+](=O)C1=CC(=CC=C1)C1=CC2=C(S1)C=C1N2C(=S)N(CCCN2CCOCC2)C1=O
Độ hòa tan
2.14e-02 g/l
logP
3.29
logS
-4.3
pKa (Strongest Basic)
6.54
PSA
83.53 Å2
Refractivity
123.13 m3·mol-1
Polarizability
48.41 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
0
Physiological Charge
0
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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