(3aS)-3a-hydroxy-5-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/c1-12-6-5-9-14-15(12)16(21)18(22)10-11-20(17(18)19-14)13-7-3-2-4-8-13/h2-9,22H,10-11H2,1H3/t18-/m1/s1
InChI Key
InChIKey=NJBBBRZNBVLTRZ-GOSISDBHSA-N
IUPAC Name
(3aS)-3a-hydroxy-5-methyl-1-phenyl-1H,2H,3H,3aH,4H-pyrrolo[2,3-b]quinolin-4-one
Traditional IUPAC Name
(3aS)-3a-hydroxy-5-methyl-1-phenyl-2H,3H-pyrrolo[2,3-b]quinolin-4-one
SMILES
CC1=C2C(=CC=C1)N=C1N(CC[C@@]1(O)C2=O)C1=CC=CC=C1
Độ hòa tan
2.06e-01 g/l
logP
2.88
logS
-3.1
pKa (strongest acidic)
11.55
pKa (Strongest Basic)
2.38
PSA
52.9 Å2
Refractivity
87.25 m3·mol-1
Polarizability
31.39 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
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading