Tìm theo
2[4-BROMO-2-FLUOROPHENYL)METHYL]-6-FLUOROSPIRO[ISOQUINOLINE-4-(1H),3'-PYRROLIDINE]-1,2',3,5'(2H)-TET
Thuốc Gốc
Small Molecule
CTHH: C19H11BrF2N2O4
PTK: 449.202
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H11BrF2N2O4
Phân tử khối
449.202
Monoisotopic mass
447.987025907
InChI
InChI=1S/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/m1/s1
InChI Key
InChIKey=BMHZAHGTGIZZCT-LJQANCHMSA-N
IUPAC Name
(4R)-2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
Traditional IUPAC Name
(4R)-2-[(4-bromo-2-fluorophenyl)methyl]-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILES
FC1=CC=C2C(=O)N(CC3=CC=C(Br)C=C3F)C(=O)[C@]3(CC(=O)NC3=O)C2=C1
Độ hòa tan
1.20e-02 g/l
logP
2.5
logS
-4.6
pKa (strongest acidic)
8.43
pKa (Strongest Basic)
-6.2
PSA
83.55 Å2
Refractivity
96.73 m3·mol-1
Polarizability
36.95 Å3
Rotatable Bond Count
2
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
http://www.drugbank.ca/drugs/DB07450
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=447950
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99443921
ChemSpider
http://www.chemspider.com/Chemical-Structure.394897.html
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