(6E)-7-{6-[(1E)-OCT-1-ENYL]-2,3-DIAZABICYCLO[2.2.1]HEPT-2-EN-5-YL}HEPT-6-ENOIC ACID
Thuốc Gốc
Small Molecule
CTHH: C20H32N2O2
PTK: 332.4803
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H32N2O2
Phân tử khối
332.4803
Monoisotopic mass
332.246378278
InChI
InChI=1S/C20H32N2O2/c1-2-3-4-5-6-9-12-16-17(19-15-18(16)21-22-19)13-10-7-8-11-14-20(23)24/h9-10,12-13,16-19H,2-8,11,14-15H2,1H3,(H,23,24)/b12-9+,13-10+/t16-,17-,18-,19+/m1/s1
InChI Key
InChIKey=SRTCYJVIMJMLJO-ZPOCGUEASA-N
IUPAC Name
(6E)-7-[(1R,4S,5R,6R)-6-[(1E)-oct-1-en-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-6-enoic acid
Traditional IUPAC Name
(6E)-7-[(1R,4S,5R,6R)-6-[(1E)-oct-1-en-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-6-enoic acid
SMILES
[H][C@]12C[C@]([H])(N=N1)[C@]([H])(\C=C\CCCCC(O)=O)[C@@]2([H])\C=C\CCCCCC
Độ hòa tan
2.70e-04 g/l
logP
5.07
logS
-6.1
pKa (strongest acidic)
4.39
pKa (Strongest Basic)
1.06
PSA
62.02 Å2
Refractivity
99.23 m3·mol-1
Polarizability
40.17 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
-1
Number of Rings
2
Bioavailability
0
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
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