N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE
Thuốc Gốc
Small Molecule
CTHH: C19H25BN4O4
PTK: 384.237
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
384.237
Monoisotopic mass
384.196885774
InChI
InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
InChI Key
InChIKey=GXJABQQUPOEUTA-RDJZCZTQSA-N
IUPAC Name
[(1R)-3-methyl-1-[(2S)-3-phenyl-2-(pyrazin-2-ylformamido)propanamido]butyl]boronic acid
Traditional IUPAC Name
(1R)-3-methyl-1-[(2S)-3-phenyl-2-(pyrazin-2-ylformamido)propanamido]butylboronic acid
SMILES
[H][C@@](CC(C)C)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
Độ hòa tan
5.32e-02 g/l
logP
1.53
logS
-3.9
pKa (strongest acidic)
13.04
pKa (Strongest Basic)
-0.7
PSA
124.44 Å2
Refractivity
99.37 m3·mol-1
Polarizability
40.6 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
6
H Bond Donor Count
4
Physiological Charge
0
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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