difluoro(5-{2-[(5-octyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}pentanoato)boron
Thuốc Gốc
Small Molecule
CTHH: C22H31BF2N2O2
PTK: 404.302
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H31BF2N2O2
Phân tử khối
404.302
Monoisotopic mass
404.244665122
InChI
InChI=1S/C22H31BF2N2O2/c1-2-3-4-5-6-7-10-18-13-15-20-17-21-16-14-19(11-8-9-12-22(28)29)27(21)23(24,25)26(18)20/h13-17H,2-12H2,1H3,(H,28,29)
InChI Key
InChIKey=JNKJCLYKBRBEKW-UHFFFAOYSA-N
IUPAC Name
12-(4-carboxybutyl)-2,2-difluoro-4-octyl-1$l^{5},3-diaza-2-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide
Traditional IUPAC Name
12-(4-carboxybutyl)-2,2-difluoro-4-octyl-1$l^{5},3-diaza-2-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide
SMILES
CCCCCCCCC1=CC=C2C=C3C=CC(CCCCC(O)=O)=[N+]3[B-](F)(F)N12
Độ hòa tan
6.89e-04 g/l
logP
0.56
logS
-5.8
pKa (strongest acidic)
4.53
PSA
45.24 Å2
Refractivity
115.15 m3·mol-1
Polarizability
45.8 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
2
H Bond Donor Count
1
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
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