(3aS)-3a-hydroxy-7-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one
Thuốc Gốc
Small Molecule
CTHH: C18H16N2O2
PTK: 292.3318
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C18H16N2O2
Phân tử khối
292.3318
Monoisotopic mass
292.121177766
InChI
InChI=1S/C18H16N2O2/c1-12-7-8-14-15(11-12)19-17-18(22,16(14)21)9-10-20(17)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/t18-/m1/s1
InChI Key
InChIKey=KAJFGRLMKVNMLH-GOSISDBHSA-N
IUPAC Name
(3aS)-3a-hydroxy-7-methyl-1-phenyl-1H,2H,3H,3aH,4H-pyrrolo[2,3-b]quinolin-4-one
Traditional IUPAC Name
(3aS)-3a-hydroxy-7-methyl-1-phenyl-2H,3H-pyrrolo[2,3-b]quinolin-4-one
SMILES
CC1=CC=C2C(=C1)N=C1N(CC[C@@]1(O)C2=O)C1=CC=CC=C1
Độ hòa tan
1.94e-01 g/l
logP
2.88
logS
-3.2
pKa (strongest acidic)
11.55
pKa (Strongest Basic)
2.35
PSA
52.9 Å2
Refractivity
87.25 m3·mol-1
Polarizability
31.65 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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