[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pentanoylamino)oxan-2-ylidene]amino] N-phenylcarb
Thuốc Gốc
Small Molecule
CTHH: C18H25N3O7
PTK: 395.407
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
395.407
Monoisotopic mass
395.169250169
InChI
InChI=1S/C18H25N3O7/c1-2-3-9-13(23)20-14-16(25)15(24)12(10-22)27-17(14)21-28-18(26)19-11-7-5-4-6-8-11/h4-8,12,14-16,22,24-25H,2-3,9-10H2,1H3,(H,19,26)(H,20,23)/b21-17-/t12-,14-,15-,16-/m1/s1
InChI Key
InChIKey=NUNQIQQEEPOGDJ-JDOAOKHLSA-N
IUPAC Name
[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-pentanamidooxan-2-ylidene]amino N-phenylcarbamate
Traditional IUPAC Name
[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-pentanamidooxan-2-ylidene]amino N-phenylcarbamate
SMILES
[H][C@]1(CO)O\C(=N/OC(=O)NC2=CC=CC=C2)[C@]([H])(NC(=O)CCCC)[C@@]([H])(O)[C@]1([H])O
Độ hòa tan
8.83e-01 g/l
logP
0.58
logS
-2.6
pKa (strongest acidic)
11.81
pKa (Strongest Basic)
-0.41
PSA
149.71 Å2
Refractivity
98.08 m3·mol-1
Polarizability
40.8 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
8
H Bond Donor Count
5
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
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