2-[4-[[(S)-1-[[(S)-2-[[(Rs)-3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl]Aminocarbonyl]Pyrrolidin-1-Yl-]C
Thuốc Gốc
Small Molecule
CTHH: C26H33F3N4O7
PTK: 570.558
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C26H33F3N4O7
Phân tử khối
570.558
Monoisotopic mass
570.230134045
InChI
InChI=1S/C26H33F3N4O7/c1-13(2)19(21(36)26(27,28)29)31-24(39)17-6-5-11-33(17)25(40)20(14(3)4)32-23(38)16-9-7-15(8-10-16)22(37)30-12-18(34)35/h7-10,13-14,17,19-20H,5-6,11-12H2,1-4H3,(H,30,37)(H,31,39)(H,32,38)(H,34,35)/t17-,19-,20-/m1/s1
InChI Key
InChIKey=MRTSIBBMOWLRPY-MISYRCLQSA-N
IUPAC Name
2-[(4-{[(2R)-3-methyl-1-oxo-1-[(2R)-2-{[(3R)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl}pyrrolidin-1-yl]butan-2-yl]carbamoyl}phenyl)formamido]acetic acid
Traditional IUPAC Name
[(4-{[(2R)-3-methyl-1-oxo-1-[(2R)-2-{[(3R)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl}pyrrolidin-1-yl]butan-2-yl]carbamoyl}phenyl)formamido]acetic acid
SMILES
CC(C)[C@@H](NC(=O)C1=CC=C(C=C1)C(=O)NCC(O)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(C)C)C(=O)C(F)(F)F
Độ hòa tan
6.27e-03 g/l
logP
2.08
logS
-5
pKa (strongest acidic)
3.08
pKa (Strongest Basic)
-0.78
PSA
161.98 Å2
Refractivity
135.51 m3·mol-1
Polarizability
54.44 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
7
H Bond Donor Count
4
Physiological Charge
-1
Number of Rings
2
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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