6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}PHENY
Thuốc Gốc
Small Molecule
CTHH: C22H25FN6O2
PTK: 424.4713
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
424.4713
Monoisotopic mass
424.202302279
InChI
InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-25-13-26-29(18)11-16/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3/t17-,19-,20-/m0/s1
InChI Key
InChIKey=ZNHVIJAGMFQGMS-IHPCNDPISA-N
IUPAC Name
(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}phenyl)butanamide
Traditional IUPAC Name
(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}phenyl)butanamide
SMILES
[H][C@@](N)(C(=O)N1CC[C@]([H])(F)C1)[C@@]([H])(C(=O)N(C)C)C1=CC=C(C=C1)C1=CN2N=CN=C2C=C1
Độ hòa tan
1.09e-01 g/l
logP
0.73
logS
-3.6
pKa (strongest acidic)
18.09
pKa (Strongest Basic)
6.94
PSA
96.83 Å2
Refractivity
125.43 m3·mol-1
Polarizability
44.19 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
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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