4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H-BENZIMIDAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE
Thuốc Gốc
Small Molecule
CTHH: C23H22ClN5O
PTK: 419.907
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
419.907
Monoisotopic mass
419.151288058
InChI
InChI=1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/t19-/m1/s1
InChI Key
InChIKey=MOVBBVMDHIRCTG-LJQANCHMSA-N
IUPAC Name
4-{[(1S,3S)-1-azabicyclo[2.2.2]octan-3-yl]amino}-3-(1H-1,3-benzodiazol-2-yl)-6-chloro-1,2-dihydroquinolin-2-one
Traditional IUPAC Name
4-[(1S,3S)-1-azabicyclo[2.2.2]octan-3-ylamino]-3-(1H-1,3-benzodiazol-2-yl)-6-chloro-1H-quinolin-2-one
SMILES
[H][C@@]12CC[N@@](CC1)C[C@@]2([H])NC1=C(C2=NC3=CC=CC=C3N2)C(=O)NC2=C1C=C(Cl)C=C2
Độ hòa tan
2.66e-02 g/l
logP
2.55
logS
-4.2
pKa (strongest acidic)
7.95
pKa (Strongest Basic)
7.88
PSA
73.05 Å2
Refractivity
119.22 m3·mol-1
Polarizability
44.19 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
6
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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