N-(2-AMINOETHYL)-N~2~-{(1S)-1-[4'-(AMINOSULFONYL)BIPHENYL-4-YL]-2,2,2-TRIFLUOROETHYL}-L-LEUCINAMIDE
Thuốc Gốc
Small Molecule
CTHH: C22H29F3N4O3S
PTK: 486.551
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H29F3N4O3S
Phân tử khối
486.551
Monoisotopic mass
486.191246119
InChI
InChI=1S/C22H29F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-10,14,19-20,29H,11-13,26H2,1-2H3,(H,28,30)(H2,27,31,32)/t19-,20-/m0/s1
InChI Key
InChIKey=QPXXBNKMAHUXBB-PMACEKPBSA-N
IUPAC Name
(2S)-N-(2-aminoethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]amino}pentanamide
Traditional IUPAC Name
(2S)-N-(2-aminoethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]amino}pentanamide
SMILES
[H][C@@](CC(C)C)(N[C@@]([H])(C1=CC=C(C=C1)C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F)C(=O)NCCN
Độ hòa tan
6.94e-03 g/l
logP
2.5
logS
-4.8
pKa (strongest acidic)
10.28
pKa (Strongest Basic)
9.13
PSA
127.31 Å2
Refractivity
120.64 m3·mol-1
Polarizability
48.34 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
5
H Bond Donor Count
4
Physiological Charge
1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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