2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-isoindole-1,3(2H)-d
Thuốc Gốc
Small Molecule
CTHH: C20H21F2N3O4
PTK: 405.3952
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
405.3952
Monoisotopic mass
405.150012585
InChI
InChI=1S/C20H21F2N3O4/c21-20(22)11-15(19(29)23-8-3-4-9-23)25(12-20)16(26)7-10-24-17(27)13-5-1-2-6-14(13)18(24)28/h1-2,5-6,15H,3-4,7-12H2/t15-/m0/s1
InChI Key
InChIKey=ZSXNPAWXICXNGZ-HNNXBMFYSA-N
IUPAC Name
2-{3-[(2S)-4,4-difluoro-2-[(pyrrolidin-1-yl)carbonyl]pyrrolidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindole-1,3-dione
Traditional IUPAC Name
2-{3-[(2S)-4,4-difluoro-2-[(pyrrolidin-1-yl)carbonyl]pyrrolidin-1-yl]-3-oxopropyl}isoindole-1,3-dione
SMILES
[H][C@]1(CC(F)(F)CN1C(=O)CCN1C(=O)C2=C(C=CC=C2)C1=O)C(=O)N1CCCC1
Độ hòa tan
4.00e-01 g/l
logP
0.81
logS
-3
pKa (strongest acidic)
17.5
pKa (Strongest Basic)
-1.8
PSA
78 Å2
Refractivity
98.75 m3·mol-1
Polarizability
39.67 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
0
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
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