Tìm theo
(2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETHYL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID
Thuốc Gốc
Small Molecule
CTHH: C22H22F3NO5S
PTK: 469.474
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H22F3NO5S
Phân tử khối
469.474
Monoisotopic mass
469.117078124
InChI
InChI=1S/C22H22F3NO5S/c1-12(2)10-21(20(30)31)11-15(19(28)29)17(16-4-3-9-32-16)26(21)18(27)13-5-7-14(8-6-13)22(23,24)25/h3-9,12,15,17H,10-11H2,1-2H3,(H,28,29)(H,30,31)/t15-,17+,21-/m0/s1
InChI Key
InChIKey=ZNCZVHCYBGHCHA-XPIZARPCSA-N
IUPAC Name
(2S,4S,5R)-2-(2-methylpropyl)-5-(thiophen-2-yl)-1-{[4-(trifluoromethyl)phenyl]carbonyl}pyrrolidine-2,4-dicarboxylic acid
Traditional IUPAC Name
(2S,4S,5R)-2-(2-methylpropyl)-5-(thiophen-2-yl)-1-{[4-(trifluoromethyl)phenyl]carbonyl}pyrrolidine-2,4-dicarboxylic acid
SMILES
[H][C@@]1(C[C@](CC(C)C)(N(C(=O)C2=CC=C(C=C2)C(F)(F)F)[C@@]1([H])C1=CC=CS1)C(O)=O)C(O)=O
Độ hòa tan
3.17e-03 g/l
logP
5.01
logS
-5.2
pKa (strongest acidic)
4.1
pKa (Strongest Basic)
-0.6
PSA
94.91 Å2
Refractivity
109.92 m3·mol-1
Polarizability
42.77 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
-2
Number of Rings
3
Bioavailability
1
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB07200
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=5275422
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99443671
ChemSpider
http://www.chemspider.com/Chemical-Structure.4439526.html
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