2-(2-CHLORO-4-FLUOROPHENOXY)-2-METHYL-N-[(1R,2S,3S,5S,7S)-5-(METHYLSULFONYL)-2-ADAMANTYL]PROPANAMIDE
Thuốc Gốc
Small Molecule
CTHH: C21H27ClFNO4S
PTK: 443.96
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H27ClFNO4S
Phân tử khối
443.96
Monoisotopic mass
443.133334959
InChI
InChI=1S/C21H27ClFNO4S/c1-20(2,28-17-5-4-15(23)8-16(17)22)19(25)24-18-13-6-12-7-14(18)11-21(9-12,10-13)29(3,26)27/h4-5,8,12-14,18H,6-7,9-11H2,1-3H3,(H,24,25)/t12-,13-,14+,18-,21-
InChI Key
InChIKey=ULLPKOZNMAWTIP-JGSHYQHOSA-N
IUPAC Name
2-(2-chloro-4-fluorophenoxy)-2-methyl-N-[(1R,2s,3S,5s,7s)-5-methanesulfonyladamantan-2-yl]propanamide
Traditional IUPAC Name
2-(2-chloro-4-fluorophenoxy)-2-methyl-N-[(1R,2s,3S,5s,7s)-5-methanesulfonyladamantan-2-yl]propanamide
SMILES
[H][C@@]12C[C@@]3([H])C[C@@](C1)(C[C@@]([H])(C2)[C@@]3([H])NC(=O)C(C)(C)OC1=C(Cl)C=C(F)C=C1)S(C)(=O)=O
Độ hòa tan
1.44e-03 g/l
logP
2.99
logS
-5.5
pKa (strongest acidic)
13.5
pKa (Strongest Basic)
-4.6
PSA
72.47 Å2
Refractivity
108.71 m3·mol-1
Polarizability
44.41 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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