(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2
Thuốc Gốc
Small Molecule
CTHH: C25H28F3N3O2
PTK: 459.5039
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
459.5039
Monoisotopic mass
459.21336177
InChI
InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/s1
InChI Key
InChIKey=MYBGWENAVMIGMM-GIFXNVAJSA-N
IUPAC Name
(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
Traditional IUPAC Name
(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-5H-pyrrole-1-carboxamide
SMILES
[H][C@@]1(F)CN(C)CC[C@]1([H])N(C)C(=O)N1CC(=C[C@@]1(CO)C1=CC=CC=C1)C1=CC(F)=CC=C1F
Độ hòa tan
8.02e-02 g/l
logP
2.93
logS
-3.8
pKa (strongest acidic)
14.61
pKa (Strongest Basic)
6.98
PSA
47.02 Å2
Refractivity
121.21 m3·mol-1
Polarizability
46.17 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
3
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
PubChem Compound
PubChem Substance
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