2-METHYLCARBAMOYL-3-(4-PHOSPHONOOXY-PHENYL)-CYCLOPROPANECARBOXYLIC ACID
Thuốc Gốc
Small Molecule
CTHH: C12H14NO7P
PTK: 315.2158
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
315.2158
Monoisotopic mass
315.050788319
InChI
InChI=1S/C12H14NO7P/c1-13-11(14)9-8(10(9)12(15)16)6-2-4-7(5-3-6)20-21(17,18)19/h2-5,8-10H,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/t8-,9+,10+/m0/s1
InChI Key
InChIKey=GIIUHKRUTUSHAB-IVZWLZJFSA-N
IUPAC Name
(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropane-1-carboxylic acid
Traditional IUPAC Name
(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropane-1-carboxylic acid
SMILES
[H][C@]1(C(O)=O)[C@]([H])(C(=O)NC)[C@]1([H])C1=CC=C(OP(O)(O)=O)C=C1
Độ hòa tan
8.90e-01 g/l
logP
-0.34
logS
-2.5
pKa (strongest acidic)
1.78
pKa (Strongest Basic)
-1.6
PSA
133.16 Å2
Refractivity
70.5 m3·mol-1
Polarizability
27.92 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
6
H Bond Donor Count
4
Physiological Charge
-3
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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