N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10
Thuốc Gốc
Small Molecule
CTHH: C25H36N4O4
PTK: 456.5777
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
456.5777
Monoisotopic mass
456.27365566
InChI
InChI=1S/C25H36N4O4/c1-17(2)13-18(15-23(30)28-33)24(31)27-21-14-19-16-29(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21,33H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21+/m1/s1
InChI Key
InChIKey=GCBPAPVOMPJQHK-NQIIRXRSSA-N
IUPAC Name
(2R)-N-hydroxy-2-(2-methylpropyl)-N'-[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.0^{13,18}]nonadeca-12(19),13,15,17-tetraen-10-yl]butanediamide
Traditional IUPAC Name
(2R)-N-hydroxy-2-(2-methylpropyl)-N'-[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.0^{13,18}]nonadeca-12(19),13,15,17-tetraen-10-yl]butanediamide
SMILES
[H][C@@](CC(C)C)(CC(=O)NO)C(=O)N[C@@]1([H])CC2=CN(CCCCCCNC1=O)C1=C2C=CC=C1
Độ hòa tan
1.39e-02 g/l
logP
2.66
logS
-4.5
pKa (strongest acidic)
8.9
pKa (Strongest Basic)
-0.71
PSA
112.46 Å2
Refractivity
126.81 m3·mol-1
Polarizability
50.08 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
4
H Bond Donor Count
4
Physiological Charge
0
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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