Tìm theo
(2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]
Thuốc Gốc
Small Molecule
CTHH: C22H30F2N6O2
PTK: 448.5094
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H30F2N6O2
Phân tử khối
448.5094
Monoisotopic mass
448.239830644
InChI
InChI=1S/C22H30F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-10-9-22(23,24)12-29)15-5-3-14(4-6-15)16-7-8-17-26-13-27-30(17)11-16/h7-8,11,13-15,18-19H,3-6,9-10,12,25H2,1-2H3/t14-,15-,18-,19-/m0/s1
InChI Key
InChIKey=JNAZOMVWUGPITI-LNMJFAINSA-N
IUPAC Name
(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[(4S)-4-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}cyclohexyl]butanamide
Traditional IUPAC Name
(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[(4S)-4-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}cyclohexyl]butanamide
SMILES
[H][C@@](N)(C(=O)N1CCC(F)(F)C1)[C@@]([H])(C(=O)N(C)C)[C@@]1([H])CC[C@@]([H])(CC1)C1=CN2N=CN=C2C=C1
Độ hòa tan
2.30e-01 g/l
logP
1.62
logS
-3.3
pKa (strongest acidic)
18.91
pKa (Strongest Basic)
7.39
PSA
96.83 Å2
Refractivity
125.98 m3·mol-1
Polarizability
46.09 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
http://www.drugbank.ca/drugs/DB07092
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=11554165
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99443563
ChemSpider
http://www.chemspider.com/Chemical-Structure.24685560.html
... loading
... loading