N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-1-METHYL-3-OXOPROPYL}CYCLOHEXYL)-N-METH
Thuốc Gốc
Small Molecule
CTHH: C17H30FN3O2
PTK: 327.4374
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
327.4374
Monoisotopic mass
327.232205424
InChI
InChI=1S/C17H30FN3O2/c1-11(16(19)17(23)21-9-8-14(18)10-21)13-4-6-15(7-5-13)20(3)12(2)22/h11,13-16H,4-10,19H2,1-3H3/t11-,13-,14-,15-,16-/m0/s1
InChI Key
InChIKey=BZFQBRSDORUYAB-YDMUCJKGSA-N
IUPAC Name
N-methyl-N-[(1S,4r)-4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]acetamide
Traditional IUPAC Name
N-methyl-N-[(1S,4r)-4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]acetamide
SMILES
[H][C@@](N)(C(=O)N1CC[C@]([H])(F)C1)[C@@]([H])(C)[C@@]1([H])CC[C@@]([H])(CC1)N(C)C(C)=O
Độ hòa tan
7.22e-01 g/l
logP
0.25
logS
-2.7
pKa (Strongest Basic)
8.49
PSA
66.64 Å2
Refractivity
87.09 m3·mol-1
Polarizability
36.01 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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