(3aS)-3a-hydroxy-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one
Thuốc Gốc
Small Molecule
CTHH: C17H14N2O2
PTK: 278.3053
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C17H14N2O2
Phân tử khối
278.3053
Monoisotopic mass
278.105527702
InChI
InChI=1S/C17H14N2O2/c20-15-13-8-4-5-9-14(13)18-16-17(15,21)10-11-19(16)12-6-2-1-3-7-12/h1-9,21H,10-11H2/t17-/m1/s1
InChI Key
InChIKey=DOMYOVZXZIZTRD-QGZVFWFLSA-N
IUPAC Name
(3aS)-3a-hydroxy-1-phenyl-1H,2H,3H,3aH,4H-pyrrolo[2,3-b]quinolin-4-one
Traditional IUPAC Name
(3aS)-3a-hydroxy-1-phenyl-2H,3H-pyrrolo[2,3-b]quinolin-4-one
SMILES
O[C@@]12CCN(C1=NC1=C(C=CC=C1)C2=O)C1=CC=CC=C1
Độ hòa tan
2.57e-01 g/l
logP
2.37
logS
-3
pKa (strongest acidic)
11.54
pKa (Strongest Basic)
2.25
PSA
52.9 Å2
Refractivity
82.2 m3·mol-1
Polarizability
29.32 Å3
Rotatable Bond Count
1
H Bond Acceptor Count
4
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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