(1R)-2-PHENYLACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID
Thuốc Gốc
Small Molecule
CTHH: C17H18BNO5
PTK: 327.14
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
327.14
Monoisotopic mass
327.127803157
InChI
InChI=1S/C17H18BNO5/c20-16(11-12-5-2-1-3-6-12)19-15(18(23)24)10-13-7-4-8-14(9-13)17(21)22/h1-9,15,23-24H,10-11H2,(H,19,20)(H,21,22)/t15-/m0/s1
InChI Key
InChIKey=ZAHVYMBTUDWUAX-HNNXBMFYSA-N
IUPAC Name
3-[(2R)-2-(dihydroxyboranyl)-2-(2-phenylacetamido)ethyl]benzoic acid
Traditional IUPAC Name
3-[(2R)-2-(dihydroxyboranyl)-2-(2-phenylacetamido)ethyl]benzoic acid
SMILES
[H][C@@](CC1=CC=CC(=C1)C(O)=O)(NC(=O)CC1=CC=CC=C1)B(O)O
Độ hòa tan
2.11e-02 g/l
logP
2.73
logS
-4.2
pKa (strongest acidic)
4.04
pKa (Strongest Basic)
-2.1
PSA
106.86 Å2
Refractivity
84.4 m3·mol-1
Polarizability
33.99 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
5
H Bond Donor Count
4
Physiological Charge
-1
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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