3-{[(2,2,5,5-TETRAMETHYL-1-OXO-4-PHENYL-2,5-DIHYDRO-1H-PYRROLIUM-3-YL)METHYL]DISULFANYL}-D-ALANINE
Thuốc Gốc
Small Molecule
CTHH: C18H25N2O3S2
PTK: 381.533
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C18H25N2O3S2
Phân tử khối
381.533
Monoisotopic mass
381.130659056
InChI
InChI=1S/C18H24N2O3S2/c1-17(2)13(10-24-25-11-14(19)16(21)22)15(18(3,4)20(17)23)12-8-6-5-7-9-12/h5-9,14H,10-11,19H2,1-4H3/p+1/t14-/m0/s1
InChI Key
InChIKey=QYUQBTDVKOREGR-AWEZNQCLSA-O
IUPAC Name
3-({[(2R)-2-amino-2-carboxyethyl]disulfanyl}methyl)-2,2,5,5-tetramethyl-1-oxo-4-phenyl-2,5-dihydro-1H-1$l^{5}-pyrrol-1-ylium
Traditional IUPAC Name
3-({[(2R)-2-amino-2-carboxyethyl]disulfanyl}methyl)-2,2,5,5-tetramethyl-1-oxo-4-phenyl-1H-1$l^{5}-pyrrol-1-ylium
SMILES
[H][C@](N)(CSSCC1=C(C2=CC=CC=C2)C(C)(C)[N+](=O)C1(C)C)C(O)=O
Độ hòa tan
2.01e-03 g/l
logP
0.37
logS
-5.3
pKa (strongest acidic)
1.77
pKa (Strongest Basic)
9.04
PSA
83.4 Å2
Refractivity
104.95 m3·mol-1
Polarizability
40.58 Å3
Rotatable Bond Count
7
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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