4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-
Thuốc Gốc
Small Molecule
CTHH: C24H27F3N4O
PTK: 444.4926
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C24H27F3N4O
Phân tử khối
444.4926
Monoisotopic mass
444.213696121
InChI
InChI=1S/C24H27F3N4O/c25-16-9-3-13(4-10-16)12-31-21(22(26)27)18-17-2-1-11-30(17)20(19(18)24(31)32)14-5-7-15(8-6-14)23(28)29/h3-10,17-23H,1-2,11-12,28-29H2/t17-,18-,19-,20-,21-/m0/s1
InChI Key
InChIKey=VPNYXOTTXAXSIH-SXYSDOLCSA-N
IUPAC Name
(1S,3aS,4R,8aS,8bR)-4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-decahydropyrrolo[3,4-a]pyrrolizin-3-one
Traditional IUPAC Name
(1S,3aS,4R,8aS,8bR)-4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-octahydropyrrolo[3,4-a]pyrrolizin-3-one
SMILES
[H][C@@]12CCC[N@@]1[C@@]([H])(C1=CC=C(C=C1)C(N)N)[C@@]1([H])C(=O)N(CC3=CC=C(F)C=C3)[C@]([H])(C(F)F)[C@@]21[H]
Độ hòa tan
4.60e-02 g/l
logP
2.4
logS
-4
pKa (Strongest Basic)
9.83
PSA
75.59 Å2
Refractivity
114.99 m3·mol-1
Polarizability
44.61 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
2
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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