ISOTHIAZOLIDINONE ANALOG
Thuốc Gốc
Small Molecule
CTHH: C23H26N4O6S
PTK: 486.541
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
486.541
Monoisotopic mass
486.157305274
InChI
InChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20-/m0/s1
InChI Key
InChIKey=UILYPHAKDBTKQV-UFYCRDLUSA-N
IUPAC Name
(2S)-N-[(1S)-1-carbamoyl-2-{4-[(5S)-1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl]phenyl}ethyl]-2-acetamido-3-phenylpropanamide
Traditional IUPAC Name
(2S)-N-[(1S)-1-carbamoyl-2-{4-[(5S)-1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl]phenyl}ethyl]-2-acetamido-3-phenylpropanamide
SMILES
[H][C@@](CC1=CC=C(C=C1)[C@]1([H])CC(=O)NS1(=O)=O)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(C)=O)C(N)=O
Độ hòa tan
4.31e-02 g/l
logP
-0.28
logS
-4
pKa (strongest acidic)
3.96
pKa (Strongest Basic)
-1.4
PSA
164.53 Å2
Refractivity
122.54 m3·mol-1
Polarizability
48.93 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
6
H Bond Donor Count
4
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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