BIS-1,2-{[(Z)-2-CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBAMOYL}-ETHANE
Thuốc Gốc
Small Molecule
CTHH: C16H24N2O12
PTK: 436.368
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C16H24N2O12
Phân tử khối
436.368
Monoisotopic mass
436.132924242
InChI
InChI=1S/C16H24N2O12/c1-15(11(19)20)25-5-9(6-26-15)29-13(23)17-3-4-18-14(24)30-10-7-27-16(2,12(21)22)28-8-10/h9-10H,3-8H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)/t9-,10-,15-,16+
InChI Key
InChIKey=HAVIIPIIAVTNFO-YBHVHWSKSA-N
IUPAC Name
(2s,5s)-2-methyl-5-[({2-[({[(2r,5r)-2-carboxy-2-methyl-1,3-dioxan-5-yl]oxy}carbonyl)amino]ethyl}carbamoyl)oxy]-1,3-dioxane-2-carboxylic acid
Traditional IUPAC Name
(2s,5s)-2-methyl-5-[({2-[({[(2r,5r)-2-carboxy-2-methyl-1,3-dioxan-5-yl]oxy}carbonyl)amino]ethyl}carbamoyl)oxy]-1,3-dioxane-2-carboxylic acid
SMILES
[H][C@@]1(CO[C@@](C)(OC1)C(O)=O)OC(=O)NCCNC(=O)O[C@@]1([H])CO[C@](C)(OC1)C(O)=O
Độ hòa tan
5.02e+00 g/l
logP
-0.24
logS
-1.9
pKa (strongest acidic)
2.62
pKa (Strongest Basic)
-3.8
PSA
188.18 Å2
Refractivity
91.57 m3·mol-1
Polarizability
40.67 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
10
H Bond Donor Count
4
Physiological Charge
-2
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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