2-Amino-3-[4-Hydroxy-6-Oxo-3-(2-Phenyl-Cyclopropylimino)-Cyclohexa-1,4-Dienyl]-Propionic Acid
Thuốc Gốc
Small Molecule
CTHH: C18H20N2O4
PTK: 328.3624
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
328.3624
Monoisotopic mass
328.142307138
InChI
InChI=1S/C18H20N2O4/c19-13(18(23)24)6-11-7-15(17(22)9-16(11)21)20-14-8-12(14)10-4-2-1-3-5-10/h1-5,9,11-14,22H,6-8,19H2,(H,23,24)/b20-15-/t11-,12+,13+,14-/m1/s1
InChI Key
InChIKey=QDTWKLJWNHRCPJ-WGCYKYFSSA-N
IUPAC Name
(2S)-2-amino-3-[(1R,5Z)-4-hydroxy-2-oxo-5-{[(1R,2S)-2-phenylcyclopropyl]imino}cyclohex-3-en-1-yl]propanoic acid
Traditional IUPAC Name
(2S)-2-amino-3-[(1R,5Z)-4-hydroxy-2-oxo-5-{[(1R,2S)-2-phenylcyclopropyl]imino}cyclohex-3-en-1-yl]propanoic acid
SMILES
N[C@@H](C[C@@H]1C\C(=N\[C@@H]2C[C@H]2C2=CC=CC=C2)C(O)=CC1=O)C(O)=O
Độ hòa tan
1.66e-01 g/l
logP
-0.83
logS
-3.3
pKa (strongest acidic)
1.88
pKa (Strongest Basic)
9.32
PSA
112.98 Å2
Refractivity
89.25 m3·mol-1
Polarizability
34.94 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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