(1S,5S,7R)-N~7~-(BIPHENYL-4-YLMETHYL)-N~3~-HYDROXY-6,8-DIOXA-3-AZABICYCLO[3.2.1]OCTANE-3,7-DICARBOXA
Thuốc Gốc
Small Molecule
CTHH: C20H21N3O5
PTK: 383.3978
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
383.3978
Monoisotopic mass
383.148120797
InChI
InChI=1S/C20H21N3O5/c24-19(18-16-11-23(20(25)22-26)12-17(27-16)28-18)21-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-18,26H,10-12H2,(H,21,24)(H,22,25)/t16-,17-,18+/m0/s1
InChI Key
InChIKey=PPLDARNGJSQINK-OKZBNKHCSA-N
IUPAC Name
(1S,5S,7R)-3-N-hydroxy-7-N-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide
Traditional IUPAC Name
(1S,5S,7R)-3-N-hydroxy-7-N-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide
SMILES
[H][C@]12CN(C[C@]([H])(O1)[C@@]([H])(O2)C(=O)NCC1=CC=C(C=C1)C1=CC=CC=C1)C(=O)NO
Độ hòa tan
4.58e-01 g/l
logP
1.51
logS
-2.9
pKa (strongest acidic)
10.04
pKa (Strongest Basic)
-4.1
PSA
100.13 Å2
Refractivity
99.56 m3·mol-1
Polarizability
39.77 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
3
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
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