Tìm theo
D-Para-Chlorophenyl-1-Acetamidoboronic Acid Alanine
Thuốc Gốc
Small Molecule
CTHH: C13H19BClN2O6
PTK: 345.564
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C13H19BClN2O6
Phân tử khối
345.564
Monoisotopic mass
345.102469523
InChI
InChI=1S/C13H19BClN2O6/c1-8(18)17-12(6-9-2-4-10(15)5-3-9)14(21,22)23-7-11(16)13(19)20/h2-5,11-12,21-22H,6-7,16H2,1H3,(H,17,18)(H,19,20)/q-1/t11-,12+/m0/s1
InChI Key
InChIKey=RJXOEUFRQATKAB-NWDGAFQWSA-N
IUPAC Name
[(2S)-2-amino-2-carboxyethoxy][(1S)-2-(4-chlorophenyl)-1-acetamidoethyl]dihydroxyboranuide
Traditional IUPAC Name
[(2S)-2-amino-2-carboxyethoxy][(1S)-2-(4-chlorophenyl)-1-acetamidoethyl]dihydroxyboranuide
SMILES
CC(=O)N[[email protected]](CC1=CC=C(Cl)C=C1)[B-](O)(O)OC[[email protected]](N)C(O)=O
Độ hòa tan
2.58e-01 g/l
logP
-3.4
logS
-3.1
pKa (strongest acidic)
1.69
pKa (Strongest Basic)
8.34
PSA
142.11 Å2
Refractivity
78.05 m3·mol-1
Polarizability
33.8 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
7
H Bond Donor Count
5
Physiological Charge
-1
Number of Rings
1
Bioavailability
1
Rule of Five
true
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