(3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Leucine
Thuốc Gốc
Small Molecule
CTHH: C18H26N2O5S2
PTK: 414.539
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
414.539
Monoisotopic mass
414.128313332
InChI
InChI=1S/C18H26N2O5S2/c1-12(2)10-15(18(22)23)19-17(21)16-11-26-9-8-20(16)27(24,25)14-6-4-13(3)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3,(H,19,21)(H,22,23)/t15-,16-/m0/s1
InChI Key
InChIKey=GFEHACHKMVZGNQ-HOTGVXAUSA-N
IUPAC Name
(2S)-4-methyl-2-{[(3R)-4-[(4-methylbenzene)sulfonyl]thiomorpholin-3-yl]formamido}pentanoic acid
Traditional IUPAC Name
(2S)-4-methyl-2-{[(3R)-4-(4-methylbenzenesulfonyl)thiomorpholin-3-yl]formamido}pentanoic acid
SMILES
[H][C@@](CC(C)C)(NC(=O)[C@]1([H])CSCCN1S(=O)(=O)C1=CC=C(C)C=C1)C(O)=O
Độ hòa tan
6.55e-02 g/l
logP
2.31
logS
-3.8
pKa (strongest acidic)
3.37
pKa (Strongest Basic)
-4.9
PSA
103.78 Å2
Refractivity
105.21 m3·mol-1
Polarizability
41.57 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
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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