2-(4-{(3S,5S)-5-[(3,3-difluoropyrrolidin-1-yl)carbonyl]pyrrolidin-3-yl}piperazin-1-yl)pyrimidine
Thuốc Gốc
Small Molecule
CTHH: C17H24F2N6O
PTK: 366.4089
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
366.4089
Monoisotopic mass
366.19796583
InChI
InChI=1S/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2/t13-,14-/m0/s1
InChI Key
InChIKey=QWEWGXUTRTXFRF-KBPBESRZSA-N
IUPAC Name
2-{4-[(3S,5S)-5-[(3,3-difluoropyrrolidin-1-yl)carbonyl]pyrrolidin-3-yl]piperazin-1-yl}pyrimidine
Traditional IUPAC Name
2-{4-[(3S,5S)-5-[(3,3-difluoropyrrolidin-1-yl)carbonyl]pyrrolidin-3-yl]piperazin-1-yl}pyrimidine
SMILES
[H][C@]1(CN[C@@]([H])(C1)C(=O)N1CCC(F)(F)C1)N1CCN(CC1)C1=NC=CC=N1
Độ hòa tan
1.33e+00 g/l
logP
0.4
logS
-2.4
pKa (Strongest Basic)
9.38
PSA
64.6 Å2
Refractivity
93.03 m3·mol-1
Polarizability
36.61 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
6
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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