3-(HYDROXY-PHENYL-PHOSPHINOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER
Thuốc Gốc
Small Molecule
CTHH: C16H22NO5P
PTK: 339.3233
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
339.3233
Monoisotopic mass
339.123559331
InChI
InChI=1S/C16H22NO5P/c1-17-11-8-9-13(17)15(16(18)21-2)14(10-11)22-23(19,20)12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,19,20)/t11-,13+,14-,15+/m0/s1
InChI Key
InChIKey=WJTKWTJTOSZMKO-PMOUVXMZSA-N
IUPAC Name
{[(1R,2R,3S,5S)-2-(methoxycarbonyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy}(phenyl)phosphinic acid
Traditional IUPAC Name
[(1R,2R,3S,5S)-2-(methoxycarbonyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy(phenyl)phosphinic acid
SMILES
[H][C@@]12CC[C@@]([H])(N1C)[C@@]([H])(C(=O)OC)[C@]([H])(C2)O[P@](O)(=O)C1=CC=CC=C1
Độ hòa tan
9.49e+00 g/l
logP
-0.33
logS
-1.6
pKa (strongest acidic)
2.12
pKa (Strongest Basic)
8.77
PSA
76.07 Å2
Refractivity
84.81 m3·mol-1
Polarizability
33.8 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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