(2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[2-FLUORO-4-(2-OXOPYRIDIN-1(2H)-YL)PHENYL]-4-METHOXYPYRROLIDINE-1
Thuốc Gốc
Small Molecule
CTHH: C24H22ClFN4O4
PTK: 484.907
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
484.907
Monoisotopic mass
484.131361124
InChI
InChI=1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)/t18-,21-/m1/s1
InChI Key
InChIKey=QQBKAVAGLMGMHI-WIYYLYMNSA-N
IUPAC Name
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
Traditional IUPAC Name
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
SMILES
[H][C@@]1(CN(C(=O)NC2=CC=C(Cl)C=C2)[C@]([H])(C1)C(=O)NC1=CC=C(C=C1F)N1C=CC=CC1=O)OC
Độ hòa tan
7.17e-03 g/l
logP
3.02
logS
-4.8
pKa (strongest acidic)
11.46
pKa (Strongest Basic)
-1.5
PSA
90.98 Å2
Refractivity
128.79 m3·mol-1
Polarizability
47.29 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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