(2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic aci
Thuốc Gốc
Small Molecule
CTHH: C21H21F4NO4
PTK: 427.3894
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
427.3894
Monoisotopic mass
427.140670985
InChI
InChI=1S/C21H21F4NO4/c1-3-13(20(28)29)8-12-4-7-18(30-2)14(9-12)11-26-19(27)16-6-5-15(10-17(16)22)21(23,24)25/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,26,27)(H,28,29)/t13-/m0/s1
InChI Key
InChIKey=BDLLIPYDNFENMY-ZDUSSCGKSA-N
IUPAC Name
(2S)-2-{[3-({[2-fluoro-4-(trifluoromethyl)phenyl]formamido}methyl)-4-methoxyphenyl]methyl}butanoic acid
Traditional IUPAC Name
(2S)-2-{[3-({[2-fluoro-4-(trifluoromethyl)phenyl]formamido}methyl)-4-methoxyphenyl]methyl}butanoic acid
SMILES
[H][C@](CC)(CC1=CC(CNC(=O)C2=C(F)C=C(C=C2)C(F)(F)F)=C(OC)C=C1)C(O)=O
Độ hòa tan
2.13e-03 g/l
logP
4.7
logS
-5.3
pKa (strongest acidic)
4.08
pKa (Strongest Basic)
-1.9
PSA
75.63 Å2
Refractivity
102.38 m3·mol-1
Polarizability
39.94 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
-1
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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