Inhibitor BEA369
Thuốc Gốc
Small Molecule
CTHH: C34H40N2O9
PTK: 620.6894
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C34H40N2O9
Phân tử khối
620.6894
Monoisotopic mass
620.273380888
InChI
InChI=1S/C34H40N2O9/c37-17-25-16-24(20-43-25)35-33(41)31(44-18-21-9-3-1-4-10-21)29(39)30(40)32(45-19-22-11-5-2-6-12-22)34(42)36-28-26-14-8-7-13-23(26)15-27(28)38/h1-14,24-25,27-32,37-40H,15-20H2,(H,35,41)(H,36,42)/t24-,25-,27-,28-,29-,30-,31+,32+/m1/s1
InChI Key
InChIKey=HLBCBFBFJWGTFR-BPFPTIRQSA-N
IUPAC Name
(2S,3R,4R,5S)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(3R,5R)-5-(hydroxymethyl)oxolan-3-yl]hexanediamide
Traditional IUPAC Name
inhibitor BEA369
SMILES
OC[C@H]1C[C@H](CO1)NC(=O)[C@@H](OCC1=CC=CC=C1)[C@H](O)[C@@H](O)[C@H](OCC1=CC=CC=C1)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12
Độ hòa tan
1.48e-01 g/l
logP
0.94
logS
-3.6
pKa (strongest acidic)
12.16
pKa (Strongest Basic)
-2.9
PSA
166.81 Å2
Refractivity
163.43 m3·mol-1
Polarizability
65.66 Å3
Rotatable Bond Count
14
H Bond Acceptor Count
9
H Bond Donor Count
6
Physiological Charge
0
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
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