(2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-a
Thuốc Gốc
Small Molecule
CTHH: C18H16F3N3O2S
PTK: 395.399
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
395.399
Monoisotopic mass
395.091532076
InChI
InChI=1S/C18H16F3N3O2S/c1-27(25,26)9-2-3-17-16(4-9)23-18-6-11(15(22)8-24(17)18)10-5-13(20)14(21)7-12(10)19/h2-5,7,11,15H,6,8,22H2,1H3/t11-,15+/m1/s1
InChI Key
InChIKey=HJJAYSSCWGUPKO-ABAIWWIYSA-N
IUPAC Name
(11R,12R)-5-methanesulfonyl-11-(2,4,5-trifluorophenyl)-1,8-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8-tetraen-12-amine
Traditional IUPAC Name
(11R,12R)-5-methanesulfonyl-11-(2,4,5-trifluorophenyl)-1,8-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8-tetraen-12-amine
SMILES
[H][C@]1(N)CN2C(C[C@]1([H])C1=C(F)C=C(F)C(F)=C1)=NC1=CC(=CC=C21)S(C)(=O)=O
Độ hòa tan
3.89e-02 g/l
logP
1.86
logS
-4
pKa (strongest acidic)
19.67
pKa (Strongest Basic)
8.86
PSA
77.98 Å2
Refractivity
94.04 m3·mol-1
Polarizability
37.98 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
4
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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