Tìm theo
(3R)-4-{[(3,4-dihydroxyphenyl)acetyl]oxy}-N-(2-formylindolizin-3-yl)-3-sulfino-D-valine
Thuốc Gốc
Small Molecule
CTHH: C22H22N2O9S
PTK: 490.483
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H22N2O9S
Phân tử khối
490.483
Monoisotopic mass
490.104601002
InChI
InChI=1S/C22H22N2O9S/c1-22(34(31)32,12-33-18(28)9-13-5-6-16(26)17(27)8-13)19(21(29)30)23-20-14(11-25)10-15-4-2-3-7-24(15)20/h2-8,10-11,19,23,26-27H,9,12H2,1H3,(H,29,30)(H,31,32)/t19-,22-/m0/s1
InChI Key
InChIKey=DEOZLEGRVHDNKC-UGKGYDQZSA-N
IUPAC Name
(2S,3R)-4-{[2-(3,4-dihydroxyphenyl)acetyl]oxy}-2-[(2-formylindolizin-3-yl)amino]-3-methyl-3-[(S)-sulfino]butanoic acid
Traditional IUPAC Name
(2S,3R)-4-{[2-(3,4-dihydroxyphenyl)acetyl]oxy}-2-[(2-formylindolizin-3-yl)amino]-3-methyl-3-[(S)-sulfino]butanoic acid
SMILES
[H][C@](NC1=C(C=O)C=C2C=CC=CN12)(C(O)=O)[C@](C)(COC(=O)CC1=CC(O)=C(O)C=C1)[S@](O)=O
Độ hòa tan
1.71e+00 g/l
logP
2.08
logS
-2.5
pKa (strongest acidic)
-0.37
pKa (Strongest Basic)
-4.9
PSA
174.87 Å2
Refractivity
121.93 m3·mol-1
Polarizability
46.6 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
9
H Bond Donor Count
5
Physiological Charge
-2
Number of Rings
3
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB08116
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46937126
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99444587
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