Tìm theo
(2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamid
Thuốc Gốc
Small Molecule
CTHH: C20H22N2O5
PTK: 370.3991
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H22N2O5
Phân tử khối
370.3991
Monoisotopic mass
370.152871824
InChI
InChI=1S/C20H22N2O5/c23-15-6-3-4-12(9-15)8-14(11-18(25)22-27)20(26)21-19-16-7-2-1-5-13(16)10-17(19)24/h1-7,9,14,17,19,23-24,27H,8,10-11H2,(H,21,26)(H,22,25)/t14-,17-,19+/m1/s1
InChI Key
InChIKey=VXDKQRWTOJFQKH-BJZITVGISA-N
IUPAC Name
(2R)-N-hydroxy-N'-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(3-hydroxyphenyl)methyl]butanediamide
Traditional IUPAC Name
(2R)-N-hydroxy-N'-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(3-hydroxyphenyl)methyl]butanediamide
SMILES
[H][C@](CC(=O)NO)(CC1=CC(O)=CC=C1)C(=O)N[C@@]1([H])C2=C(C[C@@]1([H])O)C=CC=C2
Độ hòa tan
1.62e-01 g/l
logP
1.22
logS
-3.4
pKa (strongest acidic)
8.79
pKa (Strongest Basic)
-0.99
PSA
118.89 Å2
Refractivity
98.65 m3·mol-1
Polarizability
38.08 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
5
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
http://www.drugbank.ca/drugs/DB06837
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=11143173
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99443308
ChemSpider
http://www.chemspider.com/Chemical-Structure.9318285.html
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