(2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){5-ETHOXY-2-FLUORO-3-[(3R)-TETRAHYDROFURAN-3-YLOXY]PHENYL}
Thuốc Gốc
Small Molecule
CTHH: C21H24FN3O5
PTK: 417.4308
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H24FN3O5
Phân tử khối
417.4308
Monoisotopic mass
417.169999098
InChI
InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19-/m1/s1
InChI Key
InChIKey=PGYOHIAQCFZQDK-AUUYWEPGSA-N
IUPAC Name
(2R)-2-[(4-carbamimidoylphenyl)amino]-2-{5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yloxy]phenyl}acetic acid
Traditional IUPAC Name
(R)-[(4-carbamimidoylphenyl)amino]({5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yloxy]phenyl})acetic acid
SMILES
CCOC1=CC([C@@H](NC2=CC=C(C=C2)C(N)=N)C(O)=O)=C(F)C(O[C@@H]2CCOC2)=C1
Độ hòa tan
2.96e-02 g/l
logP
0.22
logS
-4.2
pKa (strongest acidic)
3.78
pKa (Strongest Basic)
12.52
PSA
126.89 Å2
Refractivity
119.87 m3·mol-1
Polarizability
41.82 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
8
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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