(3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLATE
Thuốc Gốc
Small Molecule
CTHH: C16H19N3O2
PTK: 285.341
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C16H19N3O2
Phân tử khối
285.341
Monoisotopic mass
285.147726867
InChI
InChI=1S/C16H19N3O2/c1-19-10-4-5-11(19)8-12(7-10)21-16(20)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)/t10-,11+,12+
InChI Key
InChIKey=WQGFCATXRXQKNB-GDNZZTSVSA-N
IUPAC Name
(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
Traditional IUPAC Name
(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILES
[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(=O)C1=CNC3=C1C=CC=N3)N2C
Độ hòa tan
9.83e-01 g/l
logP
1.78
logS
-2.5
pKa (strongest acidic)
11.64
pKa (Strongest Basic)
9.33
PSA
58.22 Å2
Refractivity
79.3 m3·mol-1
Polarizability
30.32 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
3
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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