N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan
Thuốc Gốc
Small Molecule
CTHH: C22H22N2O5S
PTK: 426.485
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
426.485
Monoisotopic mass
426.124942514
InChI
InChI=1S/C22H22N2O5S/c1-3-4-11-29-17-6-8-18(9-7-17)30(27,28)24-21(22(25)26)13-16-14-23-20-10-5-15(2)12-19(16)20/h5-10,12,14,21,23-24H,11,13H2,1-2H3,(H,25,26)/t21-/m1/s1
InChI Key
InChIKey=SFVPXERGVLDWIS-OAQYLSRUSA-N
IUPAC Name
(2R)-2-{[4-(but-2-yn-1-yloxy)benzene]sulfonamido}-3-(5-methyl-1H-indol-3-yl)propanoic acid
Traditional IUPAC Name
(2R)-2-[4-(but-2-yn-1-yloxy)benzenesulfonamido]-3-(5-methyl-1H-indol-3-yl)propanoic acid
SMILES
[H][C@](CC1=CNC2=C1C=C(C)C=C2)(NS(=O)(=O)C1=CC=C(OCC#CC)C=C1)C(O)=O
Độ hòa tan
2.29e-03 g/l
logP
4.03
logS
-5.3
pKa (strongest acidic)
3.27
pKa (Strongest Basic)
-4.9
PSA
108.49 Å2
Refractivity
113.98 m3·mol-1
Polarizability
44.81 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading