BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBONYL}-PIPERAZINE
Thuốc Gốc
Small Molecule
CTHH: C18H26N2O12
PTK: 462.4052
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C18H26N2O12
Phân tử khối
462.4052
Monoisotopic mass
462.148574306
InChI
InChI=1S/C18H26N2O12/c1-17(13(21)22)27-7-11(8-28-17)31-15(25)19-3-5-20(6-4-19)16(26)32-12-9-29-18(2,14(23)24)30-10-12/h11-12H,3-10H2,1-2H3,(H,21,22)(H,23,24)/t11-,12-,17-,18+
InChI Key
InChIKey=GNQQJZKGGHOMBD-CCNNFCOFSA-N
IUPAC Name
(2s,5s)-2-methyl-5-{[4-({[(2r,5r)-2-carboxy-2-methyl-1,3-dioxan-5-yl]oxy}carbonyl)piperazin-1-yl]carbonyloxy}-1,3-dioxane-2-carboxylic acid
Traditional IUPAC Name
(2s,5s)-2-methyl-5-{[4-({[(2r,5r)-2-carboxy-2-methyl-1,3-dioxan-5-yl]oxy}carbonyl)piperazin-1-yl]carbonyloxy}-1,3-dioxane-2-carboxylic acid
SMILES
[H][C@@]1(CO[C@@](C)(OC1)C(O)=O)OC(=O)N1CCN(CC1)C(=O)O[C@@]1([H])CO[C@](C)(OC1)C(O)=O
Độ hòa tan
1.83e+01 g/l
logP
0.031
logS
-1.4
pKa (strongest acidic)
2.62
pKa (Strongest Basic)
-3.8
PSA
170.6 Å2
Refractivity
99.39 m3·mol-1
Polarizability
43.16 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
10
H Bond Donor Count
2
Physiological Charge
-2
Number of Rings
3
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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