5-[1-(3,4-Dimethoxy-Benzoyl)-1,2,3,4-Tetrahydro-Quinolin-6-Yl]-6-Methyl-3,6-Dihydro-[1,3,4]Thiadiazi
Thuốc Gốc
Small Molecule
CTHH: C22H23N3O4S
PTK: 425.501
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
425.501
Monoisotopic mass
425.140926929
InChI
InChI=1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)/t13-/m1/s1
InChI Key
InChIKey=IZLRMTJLQCLMKF-CYBMUJFWSA-N
IUPAC Name
(6R)-5-{1-[(3,4-dimethoxyphenyl)carbonyl]-1,2,3,4-tetrahydroquinolin-6-yl}-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one
Traditional IUPAC Name
(6R)-5-{1-[(3,4-dimethoxyphenyl)carbonyl]-3,4-dihydro-2H-quinolin-6-yl}-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one
SMILES
[H][C@]1(C)SC(=O)NN=C1C1=CC2=C(C=C1)N(CCC2)C(=O)C1=CC(OC)=C(OC)C=C1
Độ hòa tan
1.97e-02 g/l
logP
3.41
logS
-4.3
pKa (strongest acidic)
11.36
pKa (Strongest Basic)
0.62
PSA
80.23 Å2
Refractivity
116.87 m3·mol-1
Polarizability
45.89 Å3
Rotatable Bond Count
4
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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