Tìm theo
N-{(1S,2R)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}be
Thuốc Gốc
Small Molecule
CTHH: C24H27N3O5
PTK: 437.4883
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C24H27N3O5
Phân tử khối
437.4883
Monoisotopic mass
437.195070989
InChI
InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1
InChI Key
InChIKey=FQYBTYFKOHPWQT-VGSWGCGISA-N
IUPAC Name
(2S,3R)-N,3-dihydroxy-2-[(4-{2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl}phenyl)formamido]butanamide
Traditional IUPAC Name
(2S,3R)-N,3-dihydroxy-2-[(4-{2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl}phenyl)formamido]butanamide
SMILES
[H][C@](C)(O)[C@]([H])(NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO
Độ hòa tan
1.59e-02 g/l
logP
1.39
logS
-4.4
pKa (strongest acidic)
8.71
pKa (Strongest Basic)
6.85
PSA
111.13 Å2
Refractivity
115.61 m3·mol-1
Polarizability
47.75 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
6
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
http://www.drugbank.ca/drugs/DB07536
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=11546620
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99444007
ChemSpider
http://www.chemspider.com/Chemical-Structure.9721399.html
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