(3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEACAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMI
Thuốc Gốc
Small Molecule
CTHH: C23H24FN4O2
PTK: 407.4607
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
407.4607
Monoisotopic mass
407.188329237
InChI
InChI=1S/C23H23FN4O2/c24-16-9-3-13(4-10-16)12-28-22(29)18-17-2-1-11-27(17)20(19(18)23(28)30)14-5-7-15(8-6-14)21(25)26/h3-10,17-20H,1-2,11-12H2,(H3,25,26)/p+1/t17-,18-,19-,20-/m0/s1
InChI Key
InChIKey=GJYCQHGTXMVIBG-MUGJNUQGSA-O
IUPAC Name
({4-[(3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-decahydropyrrolo[3,4-a]pyrrolizin-4-yl]phenyl}(amino)methylidene)azanium
Traditional IUPAC Name
({4-[(3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]phenyl}(amino)methylidene)azanium
SMILES
[H][C@@]12CCC[N@@]1[C@@]([H])(C1=CC=C(C=C1)C(N)=[NH2+])[C@@]1([H])C(=O)N(CC3=CC=C(F)C=C3)C(=O)[C@@]21[H]
Độ hòa tan
1.01e-01 g/l
logP
2.02
logS
-3.6
pKa (strongest acidic)
16.93
pKa (Strongest Basic)
11.49
PSA
92.23 Å2
Refractivity
122.14 m3·mol-1
Polarizability
42.66 Å3
Rotatable Bond Count
4
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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