2,5-O,O-BIS-{4',4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-SORBITOL
Thuốc Gốc
Small Molecule
CTHH: C20H22N4O4
PTK: 382.4131
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
382.4131
Monoisotopic mass
382.164105212
InChI
InChI=1S/C20H22N4O4/c21-19(22)11-1-5-13(6-2-11)27-15-9-25-18-16(10-26-17(15)18)28-14-7-3-12(4-8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17-,18-/m1/s1
InChI Key
InChIKey=CDEVHSIVANGYRI-XMTFNYHQSA-N
IUPAC Name
4-{[(3R,3aR,6S,6aR)-6-(4-carbamimidoylphenoxy)-hexahydrofuro[3,2-b]furan-3-yl]oxy}benzene-1-carboximidamide
Traditional IUPAC Name
4-{[(3R,3aR,6S,6aR)-6-(4-carbamimidoylphenoxy)-hexahydrofuro[3,2-b]furan-3-yl]oxy}benzenecarboximidamide
SMILES
[H][C@]1(CO[C@]2([H])[C@]([H])(CO[C@]12[H])OC1=CC=C(C=C1)C(N)=N)OC1=CC=C(C=C1)C(N)=N
Độ hòa tan
5.09e-02 g/l
logP
1.1
logS
-3.9
pKa (Strongest Basic)
12.11
PSA
136.66 Å2
Refractivity
123.25 m3·mol-1
Polarizability
40.28 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
8
H Bond Donor Count
4
Physiological Charge
2
Number of Rings
4
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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