(2S,3S)-3-AMINO-4-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A
Thuốc Gốc
Small Molecule
CTHH: C22H31FN6O2
PTK: 430.5189
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
430.5189
Monoisotopic mass
430.249252471
InChI
InChI=1S/C22H31FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-10-16(23)12-28)15-8-6-14(7-9-15)17-4-3-5-18-25-13-26-29(17)18/h3-5,13-16,19-20H,6-12,24H2,1-2H3/t14-,15-,16-,19-,20-/m0/s1
InChI Key
InChIKey=ZPWDKZWKUOYOHA-UKSSEWCLSA-N
IUPAC Name
(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[(4S)-4-{[1,2,4]triazolo[1,5-a]pyridin-5-yl}cyclohexyl]butanamide
Traditional IUPAC Name
(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[(4S)-4-{[1,2,4]triazolo[1,5-a]pyridin-5-yl}cyclohexyl]butanamide
SMILES
[H][C@@](N)(C(=O)N1CC[C@]([H])(F)C1)[C@@]([H])(C(=O)N(C)C)[C@@]1([H])CC[C@@]([H])(CC1)C1=CC=CC2=NC=NN12
Độ hòa tan
1.52e-01 g/l
logP
0.81
logS
-3.5
pKa (strongest acidic)
18.94
pKa (Strongest Basic)
7.39
PSA
96.83 Å2
Refractivity
125.95 m3·mol-1
Polarizability
45.57 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
1
Physiological Charge
1
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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